Our group focus on Cyclin-dependent kinases (CDKs), Human immunodeficiency virus (HIV), Histone Acetyltransferase (HAT), Human G Protein-coupled Receptor and Retinoblastoma/HPV agents through combination of approaches including Molecular Modelling, Biophysical methods, Structural Bioinformatics and Computational Biology to explore and design pharmacologically relevant ligand that can act as specific and potent inhibitors of various target activity. Understanding the relation between protein-protein/protein-ligand complex structures and their function are carried out through the Quantum Mechanical and Molecular Mechanical calculation (QM/MM calculation), MO/DFT calculation, Free energy calculation, Pharmacophore mapping and Quantum Polarized Ligand docking (QPLD). In order to develop new models, Ab initio Quantum calculation, 3D-database searching & development, combinatorial library design, Optimization of lead compounds and Molecular Dynamics simulartions are used to contribute in drug designing and discovery process.
Selvaraj et al., RSC Advances; 2015, DOI: 10.1039/C5RA12869B.
Singh S et al., J Biomol Struct Dyn; 2015, Accepted.
Reddy KK et al., Curr Top Med Chem; 2015,15(1):43-49.