The recently established in-silico facility encompasses
activities like Molecular Docking, QSAR studies and 3-D
structure prediction using Homology Modeling and Threading
techniques. The software used to carry out the sophisticated
experiments include Cerius2 and Insight-II from Accelrys,
Schrodinger suite, Hyperchem and several other public
domain software. Molecular modeling approach is being
utilized to minimize the animal sacrifice to develop more
potent, less toxic drug like molecules. Various targets
such as TNF-a, NF-?B, Histone deacetylase, Topisomerase
I & II and bacterial efflux pumps like NorA, TetK, MSRA,
Bmr etc. are being used for drug development by studying
the ligand-receptor interaction mechanisms. The group
has an active interaction with the wet lab researchers
in the institute, which thereby, further strengthens the
in silico activities and should help in contributing to
the Open Source Drug Discovery (OSDD) project. The group
also interacts with all other major research groups of
the institute in order to provide the mechanistic and
informatics inputs to their respective research problems.
Applications in Drug Designing Process using in silico
approach and be a participant in the OSDD consortium.
 |
Identification of potent molecules
from natural products/ semi-synthetic repository
of IIIM, Jammu using in silico biological approaches
for various activities against various molecular
targets. |
|
Development of therapeutics from discovery
leads. |
|
Generate qualified and trained IT
professionals for pursuing research in the area
of bioinformatics. |
|
Location-specific development of databases
based on Microbial Biodiversity of North Western
Himalayas. |
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Web-site development and maintenance
of the Institute & Bioinformatics centre. |
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To evolve and implement programmes
on education of users, training of information scientists
in the area of Bioinformatics thereby, contributing
towards the Human Resource Development. |
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To build up information resources,
prepare databases and develop relevant information
handling tools and techniques. |
 |
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State-of-the-art in silico facility
with Silicon Graphics and HP Intel Xeon based workstations
equipped with software like Cerius-2, Insight-II,
Schrodinger suite and Hyperchem to carry out molecular
modeling activities. |
|
Development of QSAR models with the
objective of developing potent bioactive molecules.
|
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3D structure prediction, using homology
modeling and Threading techniques, of important
therapeutic targets whose crystal structure is not
known. |
|
Molecular docking experiments and
result analysis with sophisticated software tools. |
| Sr. NO |
Name |
Expertise |
E-mail |
| 1. |
S.Koul |
Drug development, natural product
chemistry, synthetic chemistry, enzymatic chemistry
and molecular modeling |
skoul@iiim.res.in
|
| 2. |
Amit Nargotra |
Molecular modeling and drug designing,
QSAR studies, in silico 3D structure prediction,
fragment based drug discovery, software programming
and database development |
anargotra@iiim.res.in
|
|
In silico 3D structure prediction
of various therapeutic targets and its functional
effect analysis with in silico site directed mutagenesis
|
|
Identification and development of
potent bioactive molecules through QSAR studies.
|
|
Studies related to ligand-receptor
interaction mechanisms for several important targets
like anti-cancer, anti-inflammatory, anti-bacterial
and other areas of the interest of the Institute.
|
|
Understanding the complexity of proteins
viz-a-viz with the biological activity eg. Role
of Protein knots and their effect on biological
activity. |
|
Silicon Graphics Fuel with Accelrys
package (Cerius-2 and Insight-II) installed. The
same software would also be installed on the Windows
HP (Dual AMD Opteron Processor) Workstation. |
|
Linux HP workstations (Intel Xeon
Dual Core Processor) with the software suite Schrodinger
installed. |
|
Screening of compounds from IIIM repository
against several identified cancer targets viz.,
Topoisomerase I & II, Histone deacetylase, Inose,
Tubulin etc. |
|
In silico structure prediction of
bacterial efflux pump NorA, Bmr, Tetk and MSRA.
|
|
QSAR model development of identified
efflux pump inhibitors and design of new more potent
inhibitors based on the predictive model. |
|
Understand the mechanism of action
of TB drugs onto specific targets and identification
of new potent molecules from IIIM that may be effective
against these targets. |
|
Elaborate upon the complex structure
of proteins e.g, knots with respect to its functionality/activity.
|
|
Establishment of Sub-DIC under BTIS
Net programme – GAP 0141 |
|
Drug Target Development using in silico
biology – CMM 0017 |
|
