Our aims to improve treatment and developing novel therapeutics from basic research to molecular level for the study of interactive small chemicals inhibitors with biological targets such as Cyclin-dependent kinases (CDKs), Human immunodeficiency virus (HIV), Histone Acetyltransferase (HAT), Human G Protein-coupled Receptor, Retinoblastoma/HPV and to portray their mechanism towards the novel discovery. We explore and design pharmacologically relevant ligand that can act as specific and potent inhibitors of various target activity on the premise of combined in-silico approaches including Molecular Modelling, Biophysical methods, Structural Bioinformatics and Computational Biology. 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 simulations are used to contribute in drug designing and discovery process. Our energetic environment of team work is focused to gain the experience and knowledge for developing research strategies to support the current scenario of drug discovery.
Gupta S, Suryanarayan V, et al.,
Int. J. Biol. Macromol.; 2017, 98:357-365.
Prabhu SV, Tiwari K et al.,
COMB. CHEM. HIGH. T. SCR; 2017, Accepted.
Murali A, Panwar U et al.,
Current Neuropharmacology; 2017, DOI: 10.2174/1570159X15666170102145257 .
Gupta S, Yadav S, Suryanarayanan V,et al.,
Int. J. Biol. Macromol.; 2017, 94(Pt A):621-633.
Selvaraj C et al.,
Biochemical Engineering Journal; 2016, 17(4):2291-5.
Selvaraj et al.,
RSC Advances; 2015, DOI: 10.1039/C5RA12869B.