Research Interest


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: 



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  





b)  Urease Inhibitors




c)  Cytokines Inhibitors



d)  Lip-oxygenase Inhibitors



e)  Endo-peptidase Inhibitors