ØMolecular simulation of any systems of pharmaceutical and biological interest.
ØDesign of new bio-active molecules using computer aided modelling techniques
ØModelling of small organic molecules, proteins, and protein-ligand interactions
ØLigand based and structure based pharmacophore design
These research involves the application and development of all aspects of medicinal chemistry, organic synthesis, molecular modeling, computational chemistry, computer-aided drug design, virtual screening (docking, scoring, 3D-QSAR; CoMFA, COMSIA), virtual combinatorial library design using pharmacophore approaches, protein structure prediction and molecular dynamics simulations.
Examples from ongoing research work:
establish one of the largest and most significant of protein families,
accounting for ~2% of genes in a diversity of eukaryotic genomes. By
phosphorylation of substrate proteins, kinases alter the location, activity and
affinities of up to 30% of all cellular proteins, and other cellular processes,
particularly in signal transduction and co-ordination of complex pathways. Our
group is interested in small molecule drug design and developing
allowing chemical methodologies to accelerate the drug discovery process. The
development of small molecule inhibitors against kinases is of particular
interest. Projects are vastly collaborative in nature, and students are exposed
to the full array of design hurdles involved in succeeding molecules along the
worth chain to clinical evaluation. Additionally, we will also investigate in
detail the mechanism of inhibitors regulation by phosphorylation and effects of
phosphorylation on the biological activities of small molecules towards its
known targetsthat may serve as useful for designing small molecule against
a) Cholinesterase Inhibitors
Docked pose for cholinesterase inhibitor isolated by us inside the binding pocket of BuChE, generated by FlexX.
This docked conformation was further used as a template to overlay a set of inhibitors reported by us
CoMSIA (Left) and CoMFA (Right) contour plots superimposed within the active site of BuChE