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: 

 

Protein Kinases: 

Protein kinases 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 targets that may serve as useful for designing small molecule against different cancers.



 




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