Research

 

 
        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