Ø Molecular simulation of any systems of pharmaceutical and biological interest.
Ø Design of new bio-active molecules using computer aided modelling techniques
Ø Modelling of small organic molecules, proteins, and protein-ligand interactions
Ø Ligand 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:
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