EURO CHEMISTRY CONFERENCE - Scient · Scientific Colloquium Euro Chemistry Conference which is set to hit the calendar in June 11-13 at Rome, Italy. Chemistry Conference-2018 is designed

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CHEMISTRY CONFERENCEJune 11-13, 2018 | Rome, Italy

June 2018 Volume 1 Issue 1Journal of Global

Chemical Engineering & Process Technology

Chemistry Conference 2018


Keynote Forum Day 1 7

Oral Presentations Day 1 13





Poster Presentations 69

Accepted Abstracts 91

TABLE OF CONTENTS

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Supporting

Journals

Domenico AlbaneseUniversity of Milan

Italy

Plato A MagriotisUniversity of Patras

Greece

George KokotosUniversity of Athens

Greece

Rafat M. MoharebCairo University

Egypt

Luisa Di PaolaUniversity Campus Bio-Medico

Italy

Wen Feng LinQueen's University Belfast

UK

Michael SchnurchTU WienAustria

Zuhair Muhi-eldeenPetra University

Jordon

Alameddine BassamGulf University for Science and

Technology

Miroslaw KwiatkowskiAGH University of Science and

Technology, Poland

Joseph D. SmithMissouri University of Science and

Technology, USA

Rudiger-A. EichelRWTH Aachen University

Germany

Alexander LiWashington State University

USA

Nino RussoUniversity of Calabria

Italy

Laura MicheliUniversity of Rome Tor Vergata

Italy

Saladino RaffaeleUniversity of Tuscia

Italy

Anna Maria PapiniUniversity of Florence

Italy

Paolo FerrutiUniversity of Milan

Italy

Laurent RuhlmannUniversity of Strasbourg

France

Salvatore MagazuUniversity of Messina

Italy

Journal of Global Chemical Engineering and Process TechnologyStepping ahead into the new era Scient Global Conferences heartily welcomes you to the Scientific Colloquium Euro Chemistry Conference which is set to hit the calendar in June 11-13 at Rome, Italy.Chemistry Conference-2018 is designed with the motto of “Envision the on-going enhancements in the field of Chemistry”. The conference is all to set to lay a platform for the professionals to facilitate the application and dissemination of Research finding on chemistry

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DAY 1

Keynote

Forum

Journal of Global Chemical Engineering & Process TechnologyJGCEPT an open access journal (Volume 1 Issue 1)

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Chemistry Conference 2018June 11-13, 2018

Energy poverty, defined as a lack of access to reliable electricity and reliance on traditional biomass resources for cooking affects over a billion people every day. The World Health Organization estimates household air pollution from inefficient stoves causes more premature deaths than malaria, tuberculosis and HIV/AIDS. Increasing demand for energy has led to dramatic increases in carbon emissions. The need for reliable electricity and our need to limit carbon emissions drives research on Resilient Energy Systems that provide low-carbon energy through combined wind, solar, and biomass energy with traditional fossil energy that increases production efficiency and reliability while reducing generating costs and carbon emissions. Microgrids have been implemented around the world with a few focused on environmental impacts but most focused on the technical challenges of designing, implementing and applying microgrids. A cradle-to-grave life cycle assessment (LCA) has been used to assess the environmental and economic performance of resilient energy systems operated under diverse conditions to evaluate reliable operation. A sample resilient energy system has been developed and used to optimize control strategy prior to implementation in rural applications. The system is designed to provide reliable electricity for heating, cooking, lighting and pumping clean water. The technical challenges related to resilient energy systems in the middle-east is the subject for this paper.

BiographyJoseph D. Smith has completed his Ph.D. from Brigham Young University, Provo, Utah, USA. He is currently working as the Wayne and Gayle Laufer Endowed Energy Chair, in the Department of Chemical and Biochemical Engineering. He has published more than 50 papers in reputed journals and serves as a member of the editorial board for several journals including Applied Energy, Biofuels, and AIChE Journal. He serves as the Chief Technology Officer of Elevated Analytics aimed at developing advanced sensor systems for industrial gas flares and landfills.

Joseph D. SmithMissouri University of Science and Technology, USA

Advances in energy hybridization for resilient supply: A sustainable approach to meet the growing demand in the middle east

Joseph D. Smit et al., Journal of Global Chemical Engineering and Process Technology, 1:1


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Drug Discovery has recently been described as a race by diMasi et al. Indeed, pressures to reduce cycle time and lower cost within the pharmaceutical industry are extreme. In this context, the presentation focuses on the use of enabling chemistry to accelerate drug discovery and reduce cycle time. Specifics covered will be the use of new flow chemistry technology including photochemistry and high temperature to access pharmacologically relevant molecules. Also covered will be the use of segmented flow chemistry for compound library production and the development of a best in class integrated synthesis-purification- bioassay platform which allows for the synthesis and testing of compound libraries in as little as two days.

BiographyStevan W Djuric is cuurently working as a head of the global AbbVie Medicinal Chemistry Leadership Team at Abbott and is also responsible for the Discovery Chemistry and Technology organization within their Discovery organization and chemistry outsourcing activities. He was named an AbbVie Distinguished Research Fellow in 2015. During his tenure at Abbott Laboratories, he has been a Project Leader for groups in the Immunoscience, Metabolic Disease, and Antiinfective areas. He has over 180 scientific publications, presentations and patents/applications pending. He has also given over 30 invited lectures at universities and national meetings. He is a member of several Editorial Advisory Boards including the Journal of Medicinal Chemistry and ACS Medicinal Chemistry Letters and, in addition, holds an Adjunct Professorship in the Department of Medicinal Chemistry at the University of Kansas.

Stevan W DjuricAbbVie | Pharmaceutical Research & Development, USA

Acceleration of drug discovery through the judicious application of enabling chemistry technology

Stevan W Djuric, Journal of Global Chemical Engineering and Process Technology, 1:1


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When one molecule resides in a matrix of myriad other molecules like in living cells, measuring the signal from this molecule becomes a daunting task because the signal is typically flooded with interferences and noises generated by the matrix. However, if this molecule can be reversibly photoswitched, then its signal can be selectively amplified in an unlimited manner and effectively measured after sufficient photoswitching cycles are completed. Here we show that photoswitchable fluorescence from merocyanine, although could not be measured in the time domain, was accurately measured in frequency domain. Applying frequency-domain imaging (FDI) to biological applications, we have clearly detected, monitored, and tracked photoswitchabe probes in living cells over the matrix of overwhelming non-switching biomolecules. FDI reveals molecules that are not visible or measurable in real time, thus a powerful tool in molecular imaging.

Another silent feature of photoswitches is that their fluorescence can be controlled on-and-off as digital logics. Using such logical fluorescence switching, nanoparticles delivered in live cells can be tracked with nanometer precision. Because one can encode self-identification signals into these logically switching molecules, super-resolution imaging of these nanoparticles produces unambiguous positive confirmation, which is a technology cannot be offered by other similar approaches. Thus molecular photoswitches promise a much brighter future for fluorescence imaging and analyses.

BiographyAlex Li received his Ph. D. in Inorganic Chemistry from Northwestern University (Evanston, IL, USA). After graduation, he was honored with a postdoctoral director fellow at Los Alamos National Laboratory (Los Alamos, NM) where he later became a Technical Staff Member. At Los Alamos, he led a research group working on the chemistry of materials and microsensors for volatile organic compounds, which received R&D 100 award. Inspired by teaching and innovative research, he joined the faculty at Washington State University (WSU) in 2000, where he initiated his research on foldamers and later received the Arnold and Mabel Beckman Young Investigator (BYI) award. He is still working as a Professor Until now, he has published about 100 papers in research areas such as molecular photoswitches, bionanotechnology, self-assembly and supramolecular systems. The philosophy in his group is to use novel methods to construct advanced materials, with an emphasis on molecular design and innovative approaches to demonstrate new concepts, principles, and applications in the chemical, physical, and biological sciences.

Alex LiWashington State University, USA

Molecular photoswitching enables ultrasensitive detections and super-resolution imaging in biological cells

Alex Li, Journal of Global Chemical Engineering and Process Technology, 1:1


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In a future sustainable energy system, intermittent power generation and usage will play a key role. Furthermore, efficient conversion techniques might electrify also sectors other than the power secor, such as traffic and transportation or chemical industry for instance. In that regard, electrochemical technology options, summarized under the terminology ‘Power-to-X’ (P2X) – with ‘X’ being either gases, synthetic fuels or chemicals, are in the focus of research owing to their ability to explicity enable the production of tailor-made chemical energy carriers. Because most of the hitherto synthesized chemicals under consideration are energy-rich hydrocarbons, as a second objective P2X allows for a CO2-valorization scenario by using CO2 as a carbon source for sustainable production of chemicals. Accordingly, the electrochemical synthesis of high-value chemicals in a P2X-scenario will enable a transformation of the today’s value chains that rely on the fossil feedstocks oil, gas and coal to CO2 as feedstock for energy carriers and carbon resources by using renewably generated electricity.

At the heart of P2X scenarios, H2O and CO2 are converted into syngas as a useful reaction intermediate for further conversion into tailored hydrocarbons by heterogeneous catalysis. In the corresponding co-electrolysis technique, adapted materials combinations are the key that enable efficient charge transfer accorss boundaries, as well as fast ‘bulk’ charge transport, at simultaneously low degradation rates. The recent state of research is outlined and current limitions as well as strategies to overcome these will be presented and discussed.

BiographyRudiger-A. Eichel holds a chair for Energy Storage and Conversion at RWTH Aachen University, Germany, and has a joint appointment as scientific director of the Institute of Energy and Climate Research (IEK-9 - Fundamental Electrochemistry) at Forschungszentrum Jülich, Germany. He acts a coordinator of the Kopernikus-project: P2X – research, validation and implementation of power-to-X concepts and is deputy spokesman of the topic "Electrochemical Energy Storage" within the research program "Storage and Cross-linked Infrastructures" (SCI) of the Helmholtz Society. He earned his diploma in solid-state physics at the University of Cologne, Germany, and obtained his Ph.D. degree in physical chemistry at the Swiss Institute of Technology (ETH) in Zürich, Switzerland.

Rudiger-A. Eichel1,21Institute of Physical Chemistry, RWTH Aachen University, Germany2Institute of Energy and Climate Research (IEK-9), Forschungszentrum Jülich, Germany

Power-to-x-efficient harnessing of renewables

Rudiger-A. Eichel, Journal of Global Chemical Engineering and Process Technology, 1:1

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DAY 1

Oral

Presentations


Day 1 June 11, 2018

Session Chair:Dr. Stevan W DjuricUSA

Session Co-Chair:Dr. Luisa Di PaolaItaly

Inorganic Chemistry | Organic Chemistry

Session Introduction

Title: Tyrosinase: An enzyme for multiple approachesMarcia Cristina Campos de Oliveira, Federal Rural University of Rio de Janeiro, Brasil

Title: Uses of cyclohexandiones for the synthesis of nitrogen and/or sulfur heteroccyclic compounds together with their cytotoxic evaluationsRafat M. Mohareb, Cairo University, Egypt

Title: Catalytic enantioselective synthesis and its application to drug productionMauro. F. A. Adamo, Royal College of Surgeons in Ireland (RCSI), Ireland

Title: Synthesis and characterization of biologically active Benzimidazol analogsD. Ramachandran, Acharya Nagarjuna University, India

Title: Organic-inorganic porphyrin-polyoxometalate hybrid materials for the photoelectrochemical energy conversion and for the photocatalysisLaurent Ruhlmann, University of Strasbourg, France

Title: Thermodynamic characteristics of hydration processes of lithium-cesium double chloride LiCl*3CsCl*4H2OOlga Pestova, Saint Petersburg State University, Russia

Title: X-ray-crystal of aurate salt complex of di-protonated tetra (2-pyridyl) pyrazine H2TPPZ)Mohsen M Mostafa, Mansoura University, Egypt

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Tyrosinase: An enzyme for multiple approachesMarcia Cristina Campos de OliveiraFederal Rural University of Rio de Janeiro, Brasil

Tyrosinase is a multifunctional copper-containing oxidase, which catalyzes the first two steps in mammalian melanogenesis. The melanogenesis is the process leading to the formation of dark macromolecular pigments denominated melanin. Melanin is formed by a combination of chemical reactions enzymatically catalyzed. Melanogenesis is initiated with the tyrosine and L-DOPA oxidation to dopaquinone catalyzed by tyrosinase enzyme. Melanin plays an important role in protecting human skin from the harmful effects of UV radiation from the sun. Disorders of pigmentation can result from abnormalities of melanocytes migration from the neural crest to the skin during embryogenesis, as well as from immunologic or toxic destructions of melanocytes. Process of hyperpigmentation and hyperpigmentation in human skin is not desirable. The kojic acid is commercially available and these product inhibit melanogenesis inhibiting the action of the enzyme tyrosinase. The problem linked to this componnents is the toxicological profile. Kojic acid, has found widespread use as a cosmetic agent for the purpose of skin lightening. These uses are based on its excellent inhibitory action on the tyrosinase on human melanocytes. However, studies have confirmed besides its allergenic potential, the carcinogenicity of kojic acid in mouse liver. On the other side, the most common hypopigmentant skin disorder is vitiligo, which is an autoimmune-induced depigmentation disease. Vitiligo affects 1–2% of the world population and this skin manifestation promotes profound effect on people quality of life. So this problems have encouraged researchers to seek new potent tyrosinase inhibitors synthetic or natural for use in pharmaceutical and cosmetic industry.

BiographyMarcia Cristina Campos de Oliveira has completed her Ph.D. from Universidade Federal Rural do Rio de Janeiro, Brazil. She is the professor of Organic, in the Department for Chemistry. She has experience in Chemistry, focusing on Natural Products acting on the following subjects: Chemical investigation in non-conventional food plants, investigation natural products as photoprotection and the search natural synthetic Tyrosinase inhibitors and activators. She has published 19 papers in reputed journals and has been serving as a referee of repute.

Marcia Cristina Campos de Oliveira, Journal of Global Chemical Engineering and Process Technology, 1:1

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Uses of cyclohexandiones for the synthesis of nitrogen and/or sulfur heteroccyclic compounds together with their cytotoxic evaluationsRafat M. MoharebCairo University, Egypt

In organic chemistry, due to their many applications, derivatives of thiophene stand out among biomolecules used in trials to determine biological activity. They are present in natural products and are frequently incorporated into agrochemicals, dyes, and drugs in general. Various thiophene derivatives are produced by molecular modifications through varied synthesis routes that result in increases in specificity and thus safety profiles. Within the thiophenic family, the 2-amino-thiophenes have been well reported. In new drugs investigations they occupy a special position due to innovations in their synthesis (Gewald reaction), availability, stability, and structural simplicity that allow them to be important scaffolds in chemical and therapeutic products; like the top selling drugs Olanzepine and Tinoridine. In addition, they present a large spectrum of biological properties that include antimicrobial, anti-inflammatory antioxidant and antiplatelet activities. In the present work we demonstrated the uses of cyclohexan-1,3-dione and cyclohexan-1,4-dione for the synthesis of thiophene, pyrazole and pyran derivatives.

BiographyRafat M. Mohareb Professor of Organic Chemistry at Department of Chemistry faculty of Science Giza, Egypt since 1994 till now. He got his Ph D Organic Chemistry on 1984 Cairo .Worked as Visiting Professor at UC Berkeley University State of California USA from 1999- 2002 Visiting Professor At Kuwait University 1995- 1996. He was Humboldt fellows in Germany in 1988, 1989, 1993, 1995, 1998, 2003, 2006 and 2009-2012, 2013-2016. He received the price of encouragement of research work from Egypt 1995. He published more than 170 Scientific publications in International journals. He Supervised more than 30 PhD and 60 MSc Theses.

Rafat M. Mohareb, Journal of Global Chemical Engineering and Process Technology, 1:1

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Catalytic enantioselective synthesis and its application to drug productionMauro F. A. AdamoRoyal College of Surgeons in Ireland (RCSI), Ireland

The pharmaceutical industry is constantly looking for cost efficient or greener methods of production of active ingredients. Many exclusivity patents are just expired or about to expire. Without exclusivity rights, the opportunities in the marketing of active ingredients will be driven only by the cost of production. In this scenario, a simple and cost effective synthetic method should be regarded as a realistic business opportunity.In this context, the preparation of C-C, C-N and C-O bonds in enantiomerically pure form is pivotal as these motifs are present in many active pharmaceutical ingredients (APIs). The preparation of the abovementioned bonds in enantiopure form is often realised by reduction of parent C=C, C=N or C=O bonds using transition metals (Rh, Pd, Ru, Pt) and chiral ligands (typically phosphines). These reagents are expensive and an alternative is required given the worrying rate at which these metals are depleted. Synthesis through organic catalysts offers several advantages over classic metal- ligand mediated transformations, including cost efficiency and sustainability. In this presentation we will describe the use of organocatalytic procedures to access key synthons for the production of drugs at scale, alongside the design and implementation of a new halogenation reaction to access enantiopure alkyl chlorides, bromides and fluorides.

BiographyMauro F. A. Adamo has completed his Ph.D. from the University of Sheffield under the supervision of Varinder K. Aggarwal, UK. He then moved to the University of Oxford as a Post Doctoral Research Associate working under Sir Prof. Jack E. Baldwin. He was appointed lecturer at RCSI in 2003 where he has risen through the ranks and was promoted to Full Professor (Chair) of Organic and Medicinal Chemistry in 2009. He has published over 70 papers and patents and is serving as a consultant for many Pharmaceutical Companies.

Mauro F. A. Adamo, Journal of Global Chemical Engineering and Process Technology, 1:1

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Synthesis and characterization of biologically active Benzimidazol analogsB.Sriramuduand D. Ramachandran*Acharya Nagarjuna University, India

Heterocyclic compounds contain Benzimidazol with piperidine having good importance in Medical Chemistry. A series of significant antimicrobial activity compounds Synthesized {[1-(3-Chloro-propyl)-1,3-dihydro-benzoimidazol-2-one],(4- substituted secondary piperidine)} 1-[3-(4-substituted piperidine-1-yl)-3-Propyl]-1,3-dihydro-benzoimidazol-2-one derivatives by using preamble chemical reactions. Which were exhibits good antibacterial and antifungal activities. They are structurally related to Domperadone, these results couldhelp fullforderivemorepotentialdrugmolecules. Domperadone may be needful to diabetic and idiopathic gastoparesis. Sometimes increased rate of gastric emptying gave by Domperadone does not always equate well with relief of symptoms.Domperadone can used in treatment of Parkinson’s disease because poor gastrointestinal function, nausea and vomiting are major problems in Parkinson’s disease and it don’t cross the blood-brain barrier. If give the high doses a clinical sign of Domperadone’s potential toxicity to the heart is the lengthening of the QT interval. Domperadone used in functional dyspepsia for both adults and children.

BiographyD. Ramachandran is the Assistant Professor of Chemistry, Department of Chemistry, Acharya Nagarjuna University. He is having two decades of Teaching & Research experience with evidence of more than 120 Research papers and two patents to his credit. He was guided 17 Ph.D. and 15 M.Phil. Students who got awarded their degrees, and written some academic books and book chapters for ANU academics, he received two national awards during 2015 and 2017 from Venus International foundation, Chennai and Global management council, Ahmadabad.

D. Ramachandran, Journal of Global Chemical Engineering and Process Technology, 1:1

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Organic-inorganic porphyrin-polyoxometalate hybrid materials for the photoelectrochemical energy conversion and for the photocatalysisLaurent RuhlmannUniversity of Strasbourg, France

In order to expand the practical applications, polyoxometalates (POMs) can be associated to a visible-light photosensitizer which will promote the use of POMs in catalysis or solar visible light conversion materials. In this context, we have synthetized new POM-porphyrin systems using Anderson, Keggin, Lindqist or Dawson type POMs with covalent as well as non covalent interactions. We have also developed an original method of electropolymerization of POMs based on nucleophilic attack onto the electrogenerated porphyrin dications. The formation of hybrid POM-porphyrin copolymeric films can be obtained by the electro-oxidation of porphyrin in the presence of the POM bearing two pyridyl groups (Py-POM-Py). This process is feasible for various type of POMs such as Dawson, Lindqvist, Keggin or Anderson type POMs. Their photovoltaic performances have been investigated under visible-light illumination. Photocatalysis of the photoreduction of metallic ions as well as the photodegradation of dyes and electrocatalysis of the reduction of NOx have also been studied with success and will be decribed.

BiographyLaurent Ruhlmann received his Ph.D. from Louis Pasteur University (Strasbourg). After graduation, he was honored with a postdoctoral fellow at the Freie Universität Berlin. He joined the University of Paris-Sud 11 in 1998. Then, he joined the University of Strasbourg as full Professor of Chemistry in 2011. He is the head of the Laboratory of Electrochemistry and of Physical Chemistry of the Solid State. He has extensive expertise in polyoxometalate (POM), but also in porphyrin and hybrid porphyrin-POM synthesis and application. His team is multidisciplinary but has an important expertise in electrochemistry, spectroelectrochemistry and catalysis.

Laurent Ruhlmann, Journal of Global Chemical Engineering and Process Technology, 1:1

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Thermodynamic characteristics of hydration processes of lithium-cesium double chloride LiCl * 3CsCl * 4H2O. Olga Pestova, Yurii Kondratiev and Valeriia BaranauskaiteSaint Petersburg State University, Russia

The understanding of changes in the water solution structure with introduction of new ions is an important task for environmental and industrial applications since the water-based inorganic solutions are a major part of the natural waters. The study of thermodynamical properties, phase transactions and structure of these solutions will help to model and predict properties of the real systems. Thus, the purpose of this study was to investigate thermodynamic characteristics of the processes occurring during the formation of the ternary water solution LiCl-CsCl-H2O. The system under study is interesting because it is formed by ions of a different nature: the structure-making Li+ and structure-breaking Cs- (in terms of Samoilov’s model). Thus, the enthalpy of dissolution of lithium chloride is an exothermic process, and cesium chloride, on the contrary, endothermic. The measurement of the thermal effect of the dissolution process of double salt and dry chloride mixtures is of interest to determine the function of the ions reciprocal influence in solution. Obtaining thermodynamic characteristics of the dilution process in a wide range of solution concentrations allows to explain the change in the structure of ternary solution with a concentration decrease.

Calorimetric measurements of the dissolution enthalpy of the title compound and dry mixtures of lithium and cesium chlorides in a molar ratio of 1: 3 was performed. The enthalpy of double salt formation from individual components and the function of the ions reciprocal influence were determined. Differential dilution enthalpies of the ternary solution LiCl–CsCl–H2O in a wide range of concentrations were measured. The relative partial molar entropy, chemical potential and excess functions of water were calculated.

BiographyIn 2006 Olga Pestova has completed her Ph.D. from Saint-Petersburg State University, Saint-Petersburg, Russia. Since 2013 she is the Associate Professor in the Department of General and Inorganic Chemistry. She has 14 publications in reputed journals and more than 15 abstracts.

Olga Pestova et al., Journal of Global Chemical Engineering and Process Technology, 1:1

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X-ray-crystal of aurate salt complex of di-protonated tetra (2-pyridyl)pyrazine (H2TPPZ)Waleed H. Al-Assya, Mohsen M. Mostafab*aAssuit University New Valley branch, EgyptbMansoura University, Egypt

The structure of a new ionic Au3+ crystal, [H2TPPZ][(AuCl4)2].H2O, (where, TPPZ is 2,3,5,6-tetrakis(2-pyridyl)pyrazine) was characterized by a single crystal X-ray diffraction. Crystal data is as follow: triclinic, P1, a = 7.3913 (3)Å, b =9.7344 (4) Å, c = 10.6577 (4) Å,α= 80.201 (2)° β = 78.846(2)°, γ= 89.687 (2)° V = 741.06 (5)Å3, Z = 1. Also, the complex was characterized by elemental analyses, FTIR, electronic,1H-NMRspectroscopy and cyclic voltammetry measurements. The redox properties were investigated by cyclic voltammetry. The results of anticancer studies of the metal complex promised to be effective in MCF-7 (mammary gland breast cancer).

BiographyMohsen M Mostafais currently working as professor of Inorganic Chemistry in the Department of Chemistry at Mansoura University, Mansoura, Egypt.He has received his Ph.D. from Mansoura Univ. Egypt in 1975. He has completed his B.Sc. and M.Sc. from Assiut Univ. Egypt. He has many national and international publications. He has received honor certificate from the American biographical Institute for Research Board of Advisors.

Mohsen M. Mostafab et al., Journal of Global Chemical Engineering and Process Technology, 1:1

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DAY 1

Symposium

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Substituting gaseous reagents in C-H activation chemistry – A quest for increased practicability at the laboratory scaleMichael Schnurch TU Wien, Austria

The type of chemicals most appreciated by chemists is solid, stable, and insensitive reagents. Naturally, many reagents do not fulfill these criteria, but are liquids or gases at ambient conditions. To use the latter type of reagents is especially disfavored on a laboratory scale and often requires a significant activation energy barrier and additionally (depending on the country, university, and type of gas), special safety precautions have to be considered before a pressurized gas cylinder can be used. Hence, we are currently working on projects aiming at substituting gaseous reagents frequently applied in synthesis by solid (or at least liquid), easy to handle alternatives. Our progress will be demonstrated by a case study on a rhodium(I)-catalyzed alkylation reaction of benzylic amines via C(sp3)-H activation using quaternary ammonium salts as alkyl source. The reaction proceeds via in-situ formation of an olefin via Hofmann elimination, which is the actual alkylating reagent. This represents an operationally simple method for substituting gaseous and liquid olefins with solid quaternary ammonium salts as alkylating reagents, which is transferrable other C-H activation protocols as well.

BiographyMichael Schnurch has carried out his diploma and Ph.D. thesis in the group of Prof. Stanetty and received his Ph.D. in 2005 from TU Wien. During his PhD-studies, he was on a 4 month sabbatical in the group of Prof. Victor Snieckus at Queens University. He was then Post-Doc with Prof. Sames at Columbia University. After his return, he became Assistant Professor at TU Wien and completed his habilitation in 2013. He was promoted to Associate Professor for Organometallic Chemistry in 2016. Additionally, he is the Chair of the COST Action CHAOS (C-H Activation in Organic Synthesis).

Michael Schnurch, Journal of Global Chemical Engineering and Process Technology, 1:1

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Catellani reactions 2.0: From batch to continuous flow conditionsAlessandra Casnati1, Elena Motti1, Hannes P. L. Gemoets2, Timothy Noel2, Nicola Della Ca1*1University of Parma,Italy2 Eindhoven University of Technology, The Netherlands

The selective activation and functionalization of inert C-H bonds is a great challenge in synthetic chemistry.One of the most useful methodology aimed to functionalize both the ortho and ipso positions of aryl halides is represented by the Catellani reactions, that have allowed the synthesis of a variety of biaryl compounds, heterocyclic molecules and natural products.Owing to its wide applicability and versatility, the Catellani reactions might be intriguing towards industrial applications. In this regards, continuous flow is a valuable choice to easily and safely perform a reaction scale-up.Over the past decade flow technologies have received remarkable attention,4 thanks to many benefits with respect to conventional batch transformations. Among these, enhanced heat and mass transfer, large scale applications and bettermixing.

The palladium/norbornene-catalyzed synthesis of ortho-vinyl biaryls originally carried out under batch conditions,5 was then adapted for flow conditions. Since the K2CO3 is not completely soluble in the reaction media, one of the main issue was to find an alternative base, suitable for homogeneous conditions, which are essential for flow. After a carful survey, tetrabutylammonium acetate (TBAA) proved its value by granting full conversion in 2 hours, while being completely miscible in DMF.

A new and efficient flow methodology to synthetize variously substituted ortho-vinylbiaryls was developed. Moreover, specific attention was devoted to employ gaseous reagents, which can highly benefit from continuous-flow conditions, such as ethylene, propylene and 3,3,3-trifluoro-1-propene.

BiographyNicola Della Ca has completed his Ph.D. from the University of Parma, Italy in 2004. He is currently Assistant Professor at the Department of Chemistry, Life Sciences and Environmental Sustainability (SCVSA), University of Parma. He has published more than 45 papers in peer-reviewed international journals (h-index = 20), 1 patent and more than 30 communications in national and international conferences.

Nicola Della Ca et al., Journal of Global Chemical Engineering and Process Technology, 1:1

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Highly reactive non-classical iron(II) polyhydride pincer complexes – Catalysts for the activation of C-H and B-H bondsKarl KirchnerVienna University of Technology, Austria

The synthesis, characterization, and reactivity of novel iron(II) polyhydride complexes that are supported by a PNP pincer ligand. These compounds are conveniently generated in situ from the corresponding hydrido alanate complexes by the addition of water. Along with the related hydrido borohydride complexes these compounds are catalysts for the regio- and stereoselective head-to-head dimerization of terminal alkynes giving enynes in high yields with up to 99% Z-selectivity. A comparison of the catalytic activity revealed a remarkable increase of the reaction rates in case of the novel polyhydrides. Moreover, these compounds are even capable of catalyzing the hydroboration of terminal alkynes in the presence of pinacolborane. Also this reaction exhibits a high degree of chemo-, regio- and stereoselectivity. These reactions involve bis-acetylide intermediate which are the key catalystswhich are able to activate σ-bonds such as C-H and B-H bonds.

BiographyKarl Kirchner has completed his Ph.D. in 1987 from Vienna University of Technology, Vienna, Austria. After a two-year postdoctoral stay at Washington State University with Prof. John P. Hunt and an additional postdoctoral year with Nobel laureate Prof. Henry Taube at Stanford University, he went back to Austria where is currently Prof. of organometallic chemistry at the Institute of Applied Synthetic Chemistry. He has published more than 240 papers in reputed journals (h-index 42). The expertise of the group of Karl Kirchner is centered around the themes ligand design, synthesis of transition metal complexes, applications of transition metal complexes to homogeneous catalysis that are related to synthesis, energy, and sustainability.

Karl Kirchner, Journal of Global Chemical Engineering and Process Technology, 1:1

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Reactivity of hypercoordinated iodanes in C-H functionalizationAndras StirlingResearch Centre for Natural Sciences, Hungary

Hypercoordinated iodanes are versatile and highly efficient reactants in organic synthesis. In recent studies we have scrutinized the reactivity of several organic iodane derivatives by DFT calculations including explicit solvent model and QM/MM molecular dynamics calculations. In this talk I will highlight important findings with particular attention on how the reactivity can be interpreted and understood by considering the bonding pattern around the central iodine.

BiographyAndras Stirling has completed his Ph.D. from Eötvös University, Budapest, Hungary. He is currently working as a scientific advisor in the Research Centre for Natural Sciences, Budapest, in the Institute of Organic Chemistry.

Andras Stirling, Journal of Global Chemical Engineering and Process Technology, 1:1

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Bond activation using cobalt complexes: Synthesis of arenes and heteroarenes Marko Hapke1 1Johannes Kepler University Linz, Austria

We have investigated and synthesized a large serious of novel Co(I)-catalysts in recent years and applied them especially in cyclotrimerization reactions of triynes and diynes with nitriles, furnishing achiral as well as chiral biaryls, heterobiaryls and triaryls. We were also able to establish an air-stable and recyclable CpCo(I)-precatalyst for cyclotrimerization reactions, which can be applied under thermal as well as photochemical conditions. A switch in reactivity occurs für low-valent and anionic cobalt and iron complexes, which can alternatively act as C-H functionalization mediators. Such transformations can deliver interesting intermediates for further reactions to assembly complex organic molecules.

BiographyMarko Hapke has received his PhD from Carl von Ossietzky University, Oldenburg, Germany, where he did Reserach with Prof. A. Lützen. After postdoc with J. F. Hartwig at Yale University, New Haven, USA, he became Junior Reserach Group Leader at the Leibniz Institute for Catalysis (LIKAT) in Rostock, Germany, where he pursued his habilitation. He is now professor of catalysis at the Johannes Kepler University, Linz, Austria.

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DAY 2

Keynote

Forum


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This talk will focus on how mass spectrometry improves both diagnosis and treatment of patients with hypothyroidism (20 million in the USA) and adrenal diseases (24 million people in the USA). The suboptimal current role of the FDA will be addressed as well as the less than optimal use of serial cortisol following ACTH stimulation to diagnose and treat adrenal disorders. Evidence will be presented showing that measurement of 11-DOC is preferable and in a fairly high percentage of cases disagrees with the diagnosis obtained using cortisol.

BiographySteven J Soldin obtained his Ph.D. in Biochemistry at the University of the Witwatersrand in Johannesburg, SA. After a postdoctoral year at the University of Toronto, he enrolled in a Clinical Biochemistry program at that University, obtained his Diploma in Clinical Biochemistry and was boarded in this discipline in both Canada and the USA. He has been a tenured Professor at both the University of Toronto and the George Washington University School of Medicine. He is currently Senior Scientist in the Department of Laboratory Medicine at the National Institutes of Health, Bethesda, USA. Professor SJ Soldin has published over 275 papers in peer-reviewed journals and has many patents.

Steven J SoldinNational Institutes of Health (NIH), USA

The role of mass spectrometry in improving the diagnosis and management of thyroid and adrenal diseases

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Electrochemical sensors, based on screen printed electrodes (SPEs), have been successfully applied to many fields from environment to medicine, from foods to pharmaceuticals. Health care is the main area of these applications; it is possible nowadays monitor, for example, blood glucose levels in diabetics by glucose biosensors, ordetect reliably, the urea level at home or in the hospital on patients with renal disease. Many of these biosensors are well suitable to be used for the characterization of several important material used in cultural heritage such as paper, paintings, textiles, metals or glass, with the aim of determining their composition, health state and/or the effectiveness of conservation or restoration interventions.

The design and application in the Cultural heritage field of new electrochemical tools for diagnostic and cleaning use, based on biocompatible hydrogels and electrochemical sensors, are reported in this work. The use of hydrogels is intriguing because they do not require liquid treatment that could induce damages on artworks; moreover, electrochemical biosensors are not only easy to prepare, but also selective for a specific compounds, thus suitable to monitor the cleaning process.

Inthe field of conservationofpaper artworks,more efforts are still necessary in order toknowhow to perform a restoration wet treatment in an optimal way.The gelsused demonstrated to be highlyefficientin removing pollutants and degradation products,and electrochemicalbiosensors, widely employedin other scientific areas, maybe usedto verify the effectiveness of cleaning treatment performed with gel.In fact, bychoosingtheappropriateenzymes to be immobilized, specific biosensors,selectivefor the substances that have removedfrom thegel have been obtained. In this way, it is possible to stop the cleaning process when it is completed, avoidinglengthy and sometimesunnecessary gel applications.

BiographyLaura Micheli is Associate Professor in Analytical Chemistry at the University of Rome Tor Vergata. Her research activity is focalized on the development of disposable electrochemical tools, bio/immunosensors based on screen-printed electrodes, for several applications in the field of environmental, cultural heritage, clinical and food analysis, using for their validation spectrophotometric and chromatographic methods. She collaborates from 2006 until now with CEMIS-OULU of the University of Oulu. She received People-exchange-Marie Curie Staff Exchange IRSES-PEOPLE-2008 at the School of Chemistry University of Melbourne (Australia). She is involved in EU and national research projects (e.g. Aqua VIRFP7-NMP-2013-SMALL-7, SMSFP7-OCEAN-2013, etc).

Laura MicheliUniversity of Rome Tor Vergata, Italy

Hydrogels coupled with monitoring electrochemical tool for a cleaning of graphic artworks

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GABAA receptors (GABAARs) are pentameric ligand-gated ion channels and the major inhibitory transmitter receptors in the central nervous system. They represent an important target of many clinically relevant drugs (e.g. benzodiazepines, barbiturates, etc.) due to their different pharmacological properties which are linked to their high variety of possible compositions of different subunits. Pyrazoloquinolinones (PQ) are known to bind at the benzodiazepine (BZ) binding site (α+/γ- interface) and at the newly described α+/β- interface. Improved PQ-like compounds for this α+/β- interface should provide clinically relevant tools (e.g. PET-ligands) as well as useful tools for the investigation of GABAAR functions (e.g. high affinity radioligands) due to their modulation of a larger number of receptor subtypes compared to the well-known BZ binding site. Here, several derivatives of PQ-like compounds containing different chemical core structures were synthesized and show comparable properties as the PQ-compounds: high affinity to the BZ binding site and low-potency modulation at the α+/β- interface. In addition, subtype selective PQ-like compounds were found and extensively investigated. Continued exploration of structural characteristics of the various scaffolds in association with computational approaches will shed light on the ligand-receptor interactions and thereby pave the way to potentially new pharmaceutical tools for academia and particularly for clinical application.

BiographyMichael Schnurch has carried out his diploma and PhD thesis in the group of Prof. Stanetty and received his PhD in 2005 from TU Wien. During his PhD-studies, he was on a 4 month sabbatical in the group of Prof. Victor Snieckus at Queens University. He was then Post-Doc with Prof. Sames at Columbia University. After his return, he became Assistant Professor at TU Wien and completed his habilitation in 2013. He was promoted to Associate Professor for Organometallic Chemistry in 2016 to. Additionally, he is the Chair of the COST Action CHAOS (C-H Activation in Organic Synthesis).

Michael Schnurch TU Wien, Austria

Pyrazoloquinolinones as new tool compounds for GABAA receptors

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Natural products remain a source of inspiration to disocver novel biologically interesting small molecules.1 De novo construction of natural products is highly challenging and often struggle to afford the desired numbers and amounts of complex small molecules for screening purposes. However, employing a significant number of accessible synthetic chemical libraries in biological screenings had made only unimpressive returns. In this presentation, our efforts to concisely build structurally diverse and natural product based molecular scaffolds that are amenable to compound collection synthesis, in particular, by means of annulation and cascade reactions2 shall be presented. How a small molecule embodying structural similarity to a natural product unravels modulation of a very different biological function3 and presents immense opportunities in drug and probe discovery will also be part of the discussion.

BiographyKamal Kumar was born in Amritsar, India. He studied Pharm. Sciences at Guru Nanak Dev Univ. Amritsar and later completed his Ph.D. in 2000 (with Prof. M. P. S. Ishar) at the same university. He moved to Max Planck Institute of Molecular Physiology, Dortmund in 2004 and since May, 2006 he leads his research group in the department of Chemical Biology at the same institute. His research interests include asymmetric cycloaddition/annulation reactions leading to natural product based libraries, cascade reactions, scaffold diversity synthesis, and probing biological functions with small molecules.

Kamal KumarMax Planck Institute of Molecular Physiology, Dortmund, Germany

Nature inspired synthesis to deliver functionally diverse small molecules

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DAY 2

Oral

Presentations


Day 2 June 12, 2018

Session Chair:Dr. Steven J SoldinUSA

Session Co-Chair:Dr. Nicola Della CaItaly

Inorganic Chemistry | Organic Chemistry | Environmental Chemistry | Green Chemistry


Title: Autoimmunity and neurodegeneration: The mimicry pathway from aberrant N-glucosylated peptides to specific bacterial antigensAnna Maria Papini, University of Florence, Italy

Title: PEGylated auxiliary: Accessing homogeneous glycoproteins via sequential glycosylation and ligation of peptidesClaudia Bello, University of Florence, Italy

Title: New organic peroxides with valuable propertiesAlexander Terentev, N. D. Zelinsky Institute of Organic Chemistry, Russia

Title: Identification, occurrence and transport of emerging per – And polyfluoroalkyl substances from a fluoropolymer facility in ChinaYali Shi, State Key Laboratory of Environmental Chemistry and Ecotoxicology, China

Title: Emission and elimination of cyclic volatile methylsiloxanes in landfills located in tweenty cities of ChinaLin Xu, State Key Laboratory of Environmental Chemistry and Ecotoxicology, China

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Autoimmunity and neurodegeneration: The mimicry pathway from aberrant N-glucosylated peptides to specific bacterial antigensAnna Maria PapiniUniversity of Florence, Italy &University of Cergy-Pontoise, France

Sophisticated approaches have recently led to identify novel autoantigens associated with Multiple Sclerosis. These putative antigens, although differing from the conventional myelin derivatives, are conceptually based on EAE animal model (J.Pept:Sci. 2016). We succeeded to identify putative antigens based on their recognition by autoantibodies isolated from Multiple Sclerosis patients’ serum (Nat. Med. 2005) following the “Chemical Reverse Approach” that we have proposed some years ago (J.Pept.Sci. 2009). Following this approach, we have shown that a family of glucoasparagine (N-Glc) glycopeptides, characterized by -turn structures (J.Med.Chem. 2006 & 2008, J.Phys.Chem.B 2012), specifically identify serum autoantibodies in a subset of Multiple Sclerosis patients (J.Med.Chem. 2012; Biopolymers 2010). Antibodies specific to the prototype of -turn peptide probe termed CSF114(Glc), were detected, isolated, and characterized as potential biomarkers of an MS subpopulation (PNAS 2005). In a longitudinal study of untreated relapsing remitting patients (RR-MS) for up to 6 months, we demonstrated that anti-CSF114(Glc) Abs paralleled intensity of clinical activity and number of brain lesions positive to Magnetic Resonance Imaging (J.Neuroimmunol. 2005 & 2011, Sensors 2012). This was the first time that an aberrant N-Glc was considered relevant for Ab detection in MS. Immunoaffinity purified antibodies detected protein bands present in rat brain and a detailed proteomic analysis revealed the presence of proteins distinguishable by their mass (J.Am.Soc.Mass.Spectrom. 2016). A comparison of their immunoreactive profile with that of commercially available standard proteins let us to define that Multiple Sclerosis specific antibodies recognize the cytoskeleton protein Alpha actinin 1 as a putative antigen (Mol.Cell.Proteomics 2013). At that time however, N-glucosylation was not known in eukaryotes and observed only rarely in selected archaea. However, recently it was highlighted an expansive repertoire of prokaryote-specific glycoprotein conjugates (Gross J. et al. J.Biol.Chem. 2008) that by virtue of their cell-surface localization may represent important candidates triggering autoimmune responses. Therefore, we turned our attention to bacterial glycoconjugates of human pathogens (J.Biol.Chem. 2014). N-Glc is a prokaryote-specific modification in selected Gram-negative bacteria, where it is most commonly found on cell-surface proteins, i.e., adhesins biosynthesized as part of the three-protein HMW cluster including the N-glucosyltransferase HMW1C. These adhesins are abundantly displayed on bacterial cell surface, and because they are often extensively glycosylated the glycan structures are likely to be presented in a multivalent manner, potentially favoring robust immunologic responses. We applied immunological and biophysical approaches to reveal that a hyperglucosylated adhesin HMW1 derived from the opportunistic pathogen Haemophilus influenzae shares a common glucosylation-dependent epitope with CSF114(Glc). Immunohistochemistry experiments on mouse spinal cord preparations showed that when anti-hyperglucosylated adhesin Abs from MS patients were incubated with spinal cord sections of naïve healthy mice and grade 4 of the MS mouse model EAE, selective staining was observed compared to controls. We conclude that the H. influenzae hyperglucosylated adhesin HMW1-Glc7/8/9 is the first example of an N-Glc antigen that can be considered a relevant candidate for triggering pathogenic Abs in MS. With these results the foundation is laid to determine the exact molecular mimicry mechanism, and to elucidate the human protein target(s), which are cryptic mimics recognized by anti-hyperglycosylated adhesin Abs in an MS subpopulation. The hypothesis is that the peptide probe CSF114(Glc) is mimicking aberrant N-glucosylation of protein antigens and that specific bacterial N-glucosyltransferases trigger an immune-mediated early response correlating with neurodegeneration (Sci.Rep. 2016). The dramatic neurodevelopmental disease of the Autistic Spectrum Disorders, associated with MECP2 mutation, the

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Rett syndrome, was used as a model of naïve immune system (J.Immunol.Res. 2014; Biopolymers 2015; ASN Neuro 2012) to try to explain possible correlation between N-glucosylation, autoimmune response, and neurodegeneration not only in Multiple Sclerosis (Expert Opin.Ther.Pat. 2015; Autoimmun. Rev. 2016). Moreover we demonstrated that synthetic peptides can be excellent probe to mimic glycans, e.g. the trisaccharide HNK1, target of clinically relevant Abs in IgM monoclonal gammopathy and demyelinating polyneuropathy (ChemMedChem. 2017).

BiographyAnna Maria Papini is a bioorganic chemist expert in peptide and protein chemistry and biology. She completed an International PhD in bioorganic chemistry in 1990. In 1991 she founded the first Laboratory of peptide chemistry at the University of Florence starting peptide-based translational research. She is Professor of bioorganic chemistry of the Italian and French Universities and she is Laureate of the “Chaire d’Excellence” 2009-2014 of the French “Agence Nationale de la Recherche” (unique in chemistry out of 16). She is author of 243 peer-reviewed articles: 135 articles in peer reviewed scientific journals and 108 articles in peer reviewed books. She is coauthor of 10 filed patents. She has been invited to present 109 lectures in International Symposia, Universities and Research Centers. 47 oral & 235 poster communications were selected for presentations in international symposia. Moreover she was invited to present 10 lectures aimed to technology transfer in the global space of R&D (2 in extra-European countries and 8 in Europe).

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PEGylated auxiliary: Accessing homogeneous glycoproteins via sequential glycosylation and ligation of peptidesClaudia BelloUniversity of Florence, Italy & University of Vienna, Austria

The development of effective methodologies for the production of homogeneous proteins carrying complex PTMs is essential for studying the role of the PTMs in protein function and misfunction.We established a strategy for the synthesis of peptides carrying multiple and complex PTMs, focusing at first on

the preparation of homogenously glycosylated peptides. The tumor marker MUC1, a protein abundantly O-glycosylated in his extracellular domain, was chosen as a synthetic target.

Chemically synthesized mucin peptides are conjugated to a photocleavable ligation auxiliary, obtained via multistep synthesis that supports NCL and carries a PEG polymer. This facilitates effective enzymatic glycosylation and recovery of the resulting glycopeptides without the need for chromatographic steps.It also allows the simple generation of selectively O-glycosylated MUC1 peptide hydrazides as masked thioester precursors, giving access to peptide α-thioesters that are otherwise inaccessible. The modified conjugates are combined to each other via auxiliary-mediated NCL and the ligated products are recovered as non-protected glycopeptides after UV irradiation.

I am building a library of mucin polypeptides with multiple PTMsto be used in proteomic studies to provide new insights into the role of glycosylation in mucin function and cancer progression.We are also expanding our approach to sequential ligation, to ligation at sites with residues different from glycine and to other PTMs, in order to broaden the applicability of our methodology toward the synthesis of any kind of homogeneously posttranslationally modified protein.

BiographyClaudia Bello completed her Ph.D. in 2009 at EPFL, Switzerland, in the group of Prof P. Vogel. Because of the innovative potential of her results, she received an EPFL-Innogrant. In 2010 she was awarded an A. von Humboldt Foundation fellowship, joining the group of Prof C. F. W. Becker at TUM (second host: Dr A-C Gavin, EMBL-Heidelberg). Subsequently, she obtained a six years position as Senior Researcher at the University of Vienna. She is an awardee of the Montalcini Program for young researchers and is currently Assistant Professor (RTD-b) at PeptLab in the Department of Chemistry of the University of Florence and guest scientist at the University of Vienna.

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New organic peroxides with valuable propertiesAlexander O. Terentev1, Peter S. Radulov1, Ivan A. Yaremenko1, Vera A. Vil1, Fabrice Fleury21 N.D. Zelinsky Institute of Organic Chemistry, Russia2 University of Nantes, France

Traditionally organic peroxides are applied in industry as initiators of free radical polymerization and oxidants. In the last decades, organic peroxides have received considerable attention from chemists and drug design experts, which is associated with a need in the search for drugs for the treatment of parasitic diseases, such as malaria and helminth infections. Peroxides having antitumor or growth-regulatory activity were also documented. In our work we developed methods for synthesis of various types of cyclic and linear peroxides usng of H2O2 and carbonyl compounds.

Cyclic peroxides: ozonides, tetraoxanes, and tricyclic monoperoxides demonstrate prospective anticancer and antiparasitic properties.

This work was supported by RFBR according to the research project № 18-53-15010.

BiographyAlexander O. Terentev was born in Moscow, in 1973. PhD degree (2000) and D.Sc. degree (2009). At this time he is Professor in D. Mendeleev University of Chemical Technology of Russia, Head of laboratory in N.D. Zelinsky Institute of Organic Chemistry RAS, and Head of laboratory in All-Russian Research Institute of Phytopathology. His interests are organic chemistry, medical and agricultural chemistry, chemical technology. He published 100 research papers, and 30 patents.

Alexander O. Terentev et al., Journal of Global Chemical Engineering and Process Technology, 1:1

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Identification, occurrence and transport of emerging per – and polyfluoroalkyl substances from a fluoropolymer facility in ChinaXiaowei Song1, Robin Vestergren2, Yali Shi1*, Jun Huang3, Yaqi Cai11State Key Laboratory of Environmental Chemistry and Ecotoxicology, China*2 IVL Swedish Environmental Research Institute, Sweden3Tsinghua University, China

Per- and polyfluoroalkyl substances (PFASs) have been used in a wide of industies for more than 60 years due to their specific physical-chemistry properties, such as thermal and chemical stability. Fluoropolymer (FP) manufacture is the main historical source of perfluorooctanoic acid (PFOA) on a global scale, also source of some emerging PFASs, which were used to replace the ammonium salt of PFOA after a stewardship program for the phaseout of PFOA production. In our paper we present a comprehensive spatial trend and inter-year comparison of surface water and sediment samples from Xiaoqing River, Shandong province, China, using a suspect-target screening approach. The specific objectiveswere to investigate the occurrence, provide semi-quantitative estimates of riverine discharges and evaluate the environmental transport and fate of emerging PFASs from FP manufacture.

A suspect target screening identified 42 chemical formula of PFASs, incuding tetramer acid of hexafluoropropylene oxide (HFPO-TeA), C9-C14 per- or polyfluoralkyl ether carboxylic acids (PFECAs) and their isomeric structures. Peak areas of emerging PFASs with less than 9 carbons were strongly correlated with C4-C9perfluoralkyl carboxylic acid (PFCAs) in surface water samples from both 2014 and 2016 demonstrating that these emerging PFASs are transported unimpeded with the bulk water flow and are not readily degraded. Although the presence of HFPO oligomers, monoetherPFECAs, mono-hydrogen substituted PFCAs (H-PFCAs) and mono-chlorine substituted PFCAs (Cl-PFCAs) could partly be explained by the active use of polymerization aids or impurities therein further research is encouraged to better characterize emissions from fluoropolymer manufacture.

BiographyYali Shi has completed her PhD from Research Center for Eco-Environmental Science, Chinese Academy of Sciences, China. She is the Associate professor of Research Center for Eco-Environmental Science, Chinese Academy of Sciences, in the State Key Laboratory of Environmental Chemistry and Ecotoxicology. Her research interests include the method development for the determination of PFASs and their environmental behavior, bioaccumulation and human exposure. She has published more than 50 papers in reputed journals.

Yali Shi et al., Journal of Global Chemical Engineering and Process Technology, 1:1

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Emission and elimination of cyclic volatile methylsiloxanes in landfills located in tweenty cities of ChinaLin Xu and Yaqi Cai* State Key Laboratory of Environmental Chemistry and Ecotoxicology, China

Cyclic volatile methylsiloxanes (cVMS) - including octamethylcylotetrasiloxane (D4), decamethylcylopentasiloxane (D5) and dodecamethylcyclohexasiloxane (D6) - were the impurities of polydimethylsiloxane (PDMS), which have vast usage in both industrial and personal consumer products as lubricant, de-foamer and electrical insulating agent. Large amount of cVMS in PDMS-based products (such as elastomers and sealants) could enter municipal landfills via solid waste disposal. In addition, cVMS in personal care product, through disposal of cVMS-containing municipal sludge, may also transfer to landfill. Overall, cVMS emission and fates in landfills are important for understanding the total exposure of cVMS in the global environment. In the present study, paired biogas and leachate samples were collected from tweenty municipal landfills in tween cities of China (i.e., one landfill per city). D4 and D5 were detected in biogas samples (df=100%, 0.450-2.20 mg/m3), while D4-D6 were detected in leachates (df=90.0-100%,

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DAY 2

Special

Session

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Proteins in the net how the network paradigm modified the approach to protein scienceLuisa Di Paola1* and Alessandro Giuliani2 Universita Campus Bio-Medico, Italy1*Higher Institute of Health, Italy2

Protein science is continuosly questing quantitative metrics for protein-structure relationship. In this direction, computational biochemistry provides innovative tools to identify key descriptors.The theory of complex networks embodies a general framework able to sort out emergent features of biological

systems, becoming a pillar in systems biology.

Protein Contact Networks (PCN) represent an emerging paradigm in protein chemistry, which has been demonstrating to catch key features of protein functionality, such as allostery. The strength of the PCNs approach is that, based on the residue interactions, it is able to unravel signal transmission and interaction maps in the protein structure.

In this framework, an outbreaking field of application is the analysis of protein-protein interactions, through innovative and lean procedures. The potentialities are evident: fast and efficient algorithms for protein complexes analysis may become a golden standard in high-througput screening, boosting drug discovery and design.

Preliminary results of analysis of protein complexes are encouraging: residues at protein-protein interfaces are correctly identified, such as their role in the protein complex binding. With respect to traditional methods, the PCN methodology is also able to identify key residues in interchain communication, paving the way for allosteric drugs discovery and design.

BiographyLuisa Di Paola got her doctorate in Chemical Industrial Processes at the University Roma “La Sapienza”. She has been visiting scholar at the University of California at Berkeley. Currently she is Assistant Professor at the University Campus Biomedico in Rome. Her research interests span from bioinformatics to biotechnological processes. She’s author of 45 papers on international journals and books. She’s Editor-in-chief of the "International Journal of Biochemistry Research & Review", Associate Editor for Journal of Physical Chemistry & Biophysics; Advances in Systems Biology; International Journal of Medical Biotechnology & Genetics(IJMBG) and Book Review Editor for "Current Bioinformatics".

Luisa Di Paola et al., Journal of Global Chemical Engineering and Process Technology, 1:1

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Mapping energy transport networks in proteinsDavid M. LeitnerUniversity of Nevada, USA

Elucidation of energy transport in proteins is central toward understanding how proteins function, which has motivated the development of a variety of computational and experimental techniques to map energy transport pathways. Once a network of pathways has been identified we aim to model vibrational energy transport on the network by master equation simulations. After summarizing some of the methods we have developed and applied to locate networks of energy transport in proteins, I will discuss master equation simulations of energy transport, including a detailed comparison of the results of all-atom nonequilibrium and master equation simulations of energy flow in a small protein, HP36. From that work, we have identified an interesting scaling rule relating conformational fluctuations of the protein, which can be determined by equilibrium simulations, and the rate of energy transfer between non-bonded residues. While discussing our computational work on vibrational energy transport in proteins I will also make contact with a number of recent experimental studies.

BiographyDavid M. Leitner has completed his PhD from The University of Chicago. He worked as Postdoctoral Research Associate at Brown University, with Prof. J. Doll and also as a Research Associate at Universität Heidelberg, with Prof. L. S. Cederbaum and University of Illinois at Urbana-Champaign, with Prof. P. G. Wolynes. He was Research Faculty, Assistant Project Scientist at University of California, San Diego. Till 2009 he was Assistant Professor at University of Nevada, Reno. From 2010 he is the professor at University of Nevada, Reno. He is a member of AAAS, American Chemical Society, American Physical Society. He has published more than 100 papers in reputed journals.

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Unravelling cancer driver mutations using protein structure network and molecular dynamicsElena PapaleoDanish Cancer Society Research Center, Denmark

Proteins are very dynamic entities attaining a plethora of different and heterogeneous conformations. Protein side chains change their states during dynamics, causing clashes that are propagated over long distances and are at the base of structural long-range communication in proteins. A useful convenient formalism to analyze protein dynamics and long-range effects is based on network theory using Protein Structure Networks (PSNs) and it is often combined with molecular dynamics simulations. I will discuss our recent works in this field with particular emphasis on methodological aspects as well as their application to cancer-related protein targets where distal communication is altered by cancer-related mutations. Our results suggest that these approaches hold promising to discriminate among cancerdriver and passanger mutations.

Acknowledgments

Our research has been supported by DECI-PRACE 13th and 14th grants, ISCRA-Cineca, LEO Foundation and Benzon Foundation Grants.

BiographyElena Papaleo has completed her PhD from the University of Milano-Biccoca in 2006. She is group leader of the Computational Biology Laboratory at the Danish Cancer Society Research Center (Copenhagen, Denmark) and associate professor at the University of Copenhagen. She has published more than 70 papers in peer-reviewed journals such as PLoS issues, Nature Communications, Elife, Nucl Acid Res and has been serving as an editorial board member of many open access journals (PLoS One, PLoS Comp Biol and Frontiers Mol Biosciences) as well as Section Editor in Bioinformatics for PeerJ.

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Characterization of allosteric binding pockets through protein contact network analysis of protein structures: An approach to drug discovery Chiara B. M. Platania*, Salvatore Salomone, Filippo Drago, Claudio BucoloUniversity of Catania, Italy

Purpose: The protein Contact Networks (PCNs) formalism has been widely used for support the analysis of protein dynamics [1]. Molecular dynamics (MD) calculations are used to describe protein structural properties [2], however, MD trajectories need to be thoughtfully analyzed, e.g. through calculation of eigenvectors in order to visualize the collective motions of the protein, thereby reducing the dimensionality of trajectories.Anisotropic network model (ANM), a kind of elastic network model (ENM), was found to predict mean square deviation of residues similar to MD, which is amore demanding computational task (3). Furthermore, ANM can provide information for protein collective motions, comparable to eigenvector calculations applied to MD (3). ANM calculation can be also used to predict transition coordinates between two protein conformations (4). Analysis of ANM/ENM calculations can be further carried out with the PCN approach. We applied PCN to identify residues with allosteric function,which can be exploited as druggable targets (5). Furthermore, identification of allosteric residues would help the identification of residues involved in protein-protein interactions (PPIs). PPIs are challenging druggable sites, with high therapeutic potential, for ex. when considering multimeric receptors and/or ligands (e.g. tumor necrosis factor superfamily receptors-TNFSFRs inhibitors for treatment of inflammatory or immune modulation in autoimmune diseases, transplant recipients, or cancer). We hereby present results from integrated computational approaches aimed at identification of druggable allosteric sites, for drug discovery of novel drugs as innovative treatments of diabetic retinopathy and autoimmune diseases.

Methods: Collective motions of proteins were calculated through ANM (http://anmpathway.lcrc.anl.gov/anmpathway.cgi/) and ENM (http://www.sciences.univ-nantes.fr/elnemo/). The structural information embedded into the PDB (ANM and ENM coordinates) files is the starting point to generate a PCN. Network nodes are the residues, identified by their α–carbons, which are connected to each other when their Euclidean distance lies in 4–8 Å; this range takes into account only significant non-covalent intra-molecular interactions. The adjacency matrix A quantifies the network: the generic element Aij is equal to 1 when i-th and j-th nodes are connected by a link, otherwise is equal to 0. The matrix A is the origin of a series of network descriptors, that define the wiring architecture of PCNs. Within the descriptors, the shortest path between two nodes is defined as the minimum number of links connecting them. On the basis of shortest paths, it is possible to define two distinct centrality metrics: the betweenness centrality and the closeness centrality. The betweenness centrality is the number of shortest paths passing through a single node. A high betweenness node participates into many shortest paths, so its removal would seriously impair network connectivity and protein functionality, in particular signal transmission of allosteric residues (6). We then proceeded to docking calculation of given drug datasets (fully undisclosed till poster presentation) at allosteric sites of P2X7 receptor, RNA binding protein (RBP), and a TNFSFRs (fully undisclosed till poster presentation). Molecular docking was carried out through Schӧdinger© package.

Results and conclusion: Predicted allosteric binding sites of P2X7, RBP, and of one TNFSFR were identified through the ANM(ENM)/PCN integrated approach. Molecular docking at these sites was validated through enrichment calculation and MMGBSA rescoring. In order to test the activity of predicted hit-compounds, in-vitro studies were either carried out (7) or are on-going.

BiographyChiara B. M. Platania earned in 2014 her PhD title in Neuropharmacology at University of Catania. Since 2015 she is a Post-doc at the Department of Biomedical a Biotechnological Sciences, working on drug design of ophthalmic drugs.

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DAY 3

Keynote

Forum


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In recent years, the use of renewable natural resources have become the focus of research in supplementing and replacing traditional petrochemical products due to growing energy demands and environmental concerns. The utilization of lipids and other renewable resources has been considered to play a primitive role towards sustainable development due to their large scale availability, built-in-functionality, biodegradability and no net CO2 production. In addition, a broad range of monomers can be obtained as a single feedstock. These attributes make lipids a good fit for the development of renewable biomaterials. This Presentation will focus on the conversion of lipids, from various sources including waste streams such as waste cooking oil and lipids extracted from spent foul, into monomers, biopolymers and biomaterials. The ability for complete conversion of oils in just few minutes under solvent free conditions into monomers, biopolymers and bio-composites is undoubtedly an attractive concept from both an academic and an industrial point of view.

BiographyAman Ullah received his PhD (with distinction) in Chemical Sciences and Technologies in 2010 at the University of Genova, Italy by working together at Southern Methodist University, USA. He worked as a postdoctoral fellow before accepting an Assistant Professor position at the University of Alberta. He has been promoted to Associate Professor with Tenure. He has been teaching a graduate course entitled “Renewable Biomaterials”. This course deals with fundamentals in bio-based materials development, characterization, and various industrial applications. Current research, recent literature, and real-life applications of biomaterials/bionanomaterials in various industries are discussed throughout the course. Aman has published more than 40 papers in reputed journals and 3 patents/patent applications. His research is focussed on the development of biochemicals, biopolymers/biomaterials from renewable resources. Overall, as PI and Co-investigator, he has attracted a total of ~ $8.7 million in funding in last 5 years. He has participated and presented his work in more than 84 National and international scientific meetings and conferences, including several invited, keynote and planery lectures at conferences and research centers in Asia, Europe, and America. In addition, he has received several awards including Canadian Rising Star award in Global Health by Grand Challenges Canada in 2012.

Aman Ullah Universityof Alberta, Canada

Biopolymers bioconjugates and biomaterials from renewable lipids

Aman Ullah, Journal of Global Chemical Engineering and Process Technology, 1:1

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DAY 3

Oral

Presentations


Day 3 June 13, 2018

Session Chair:Dr. Domenico AlbaneseItaly

Session Co-Chair:Dr. Ruben Mas-BallesteSpain

Materials Chemistry | Environmental Chemistry | Green Chemistry | Neurochemistry | Nuclear Chemistry | Polymer Chemistry | Medicinal Chemistry


Title: Inherent photocatalytic properties of imine-based COFsRuben Mas-Balleste, Autonomous University of Madrid, Spain

Title: Application of the LBET method to the analysis of microporous structure of the active carbons produced from biomass by chemical activationMiroslaw Kwiatkowski, AGH University of Science and Technology, Poland

Title: Synthesis and NMR characterisation of phosphorus and silicon containing inorganic polymersNeli Koseva, Bulgarian Academy of Sciences, Bulgaria

Title: A concise synthesis of 2,3-dihydro-1,5-benzothiazepines Domenico Albanese, University of Milan, Italy

Title: SO2 and HCl removal characteristics of hydrated limes with differenct specific surface areas in the dry-type sorbent reaction accelerator at operating condition of waste incineration plantYoung-Ok Park, Korea Institute of Energy Research, Korea

Title: Other half of liquid chromatography Xindu Geng, Northwest University, China

Title: Replacing Pd(OAc)2 with supported palladium nanoparticles in C-H bond, C-O bond activation reactionYong-Sheng Bao, Inner Mongolia Normal University, China

Title: Aminoacetylenic derivatives of various biological activitiesZuhair Muhi-eldeen, Petra University, Jordon

Title: Exploring new avenues for covalent functionalization and application of carbon encapsulated iron nanoparticlesArtur Kasprzak, Warsaw University of Technology, Poland

Title: Cationic antimicrobial peptides are active against multidrug-resistant Staphylococcus aureus and Pseudomonas aeruginosaCarole Ayoub Moubareck, Zayed University, UAE

Title: Matching extendability of fullerene graphsShoichi Tsuchiya, Senshu University, Japan

Title: New compounds of Ru (II) and of cone metals stabilized with NHC ligands: Synthesis, characterization and antimicrobial activityCarmela Saturnino, University of Basilicata, Italy

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Inherent photocatalytic properties of imine-based COFsJoseAleman1 Alicia Jimenez-Almarza2 and Ruben Mas-Balleste 2*1Autonomous University of Madrid, Spain*

During the recent years, visible light photo-redox catalysis has been established as a powerful tool for the synthesis of molecules by selective activation of bonds under mild conditions using renewable sources of energy (solar) and reagents (e.g. air for oxidation reactions). Most of photocatalytic reactions have been developed using mainly ruthenium and iridium complexes. However, in our quest of innovative catalytic materials, we found that metal-free imine-based Covalent Organic Frameworks also show photocatalytic activity towards photo-activated sulfoxidation reactions. The scarce precedents in the use of Covalent Organic Frameworks in photocatalytic processes are restricted to the report of COFs as light harvesting moieties in hybrid systems or to the inclusion of photoactive molecular fragments in the structure of polymeric material. However, in this work we demonstrated that optical properties of simple poliminic frameworks account for their behavior as photocatalytic material.Interestingly, such heterogeneous, efficient and recyclable systems also show an excellent se

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