IN SILICO BIOLOGY AND IT’S APPLICATION

First used in public in

1989 in the workshop “cellular

automata”

Use of computers to performed

biological studies and integrated

method of genomics in life science

Expression-performed

on computer / via

computer simulation

Function

Use simulation process to find

new solutions for the most efficient

conversion

Develop network

models and simulations

which will be able to predict the reaction/

structure

To define the system of the living cell as

completely and quantitatively

including all biomolecule &

biochemical reaction

Create computational simulations of

system that embody important

properties of biology systems

Movement of biology from an analytical to

a synthetic frameworks

What is in silico drug

design

analyze the target structures for

possible binding/ active sites,

increases the chance of success in many stages of

the discovery process, from the identification of novel targets and elucidation of

their functions to the discovery and development

of lead compounds with desired properties

Major roles :

(1) Virtual screening & de novo design,

(2) in silico ADME/T prediction

(3) Advanced methods for determining protein-

ligand binding

help in identifying drug

targets via bioinformatics

tools

utilized to expedite and facilitate hit identification, hit-to-lead selection, optimize the absorption, distribution, metabolism, excretion and toxicity profile and avoid safety issues.

Commonly used computational approaches

include ligand-based drug design (pharmacophore, a 3-D spatial arrangement of chemical features essential for biological activity), structure-based drug design (drug-target docking), and quantitative structure-activity and quantitative structure-property relationships

Other in silico-

chemico-biological approach

computer-aided

computer discovery

(CAMD)

computer-aided

molecular modeling (CAMM)

rational drug design

computational drug design

Digital genetics sequences

obtained from DNA sequencing

Stored in sequences database

Be analyzed, be digitally altered, be

used as templates for creating new actual DNA using artificial

gene synthesis

Vector acts as a ‘carrier’ for your DNA of interest

• Insert (clone DNA) is your DNA of interest

• When you insert your clone DNA into the vector, there are 2 possible orientations in which it can insert.

CLONING

The pCR 2.1 vector

The clone DNA is pasted at

position 294 of

the pCR 2.1 vector.

Go to the Analyze menu

Choose Find restriction sites

SYSTEM NOT RESTRICTED TO NATURE

INCREASE PRODUCTION

REDUCE TIME REDUCE

COST