In silico identification of Novel HIV- Protease inhibitors (PIs) using ZINC drug Database
Kishore Kumar Srivastava, Shubha Srivastava, Tanweer Alam, Rituraj Rituraj · International Journal of Advances in Scientific Research · 2014
The Human immunodeficiency virus type-1 protease is one of the most important target of highly active anti retrovirus therapy (HAART) for the treatment of all acquired immune deficiency syndrome (AIDS). Protease inhibitor Darunavir is most recent included as a PI in the list of HARRT, more effective against mutant type and wild type of Protease with increased no. of H-bonding then precursors approved by FDA, So herein we taken Darunavir as a base structure for virtually identification of more/similar efficient drug like leads then Darunavir using PDB structure (3BGR) of Protease from PDB database ‘RCSB’ versus chemical compounds database ‘ZINC’ using Schrodinger and Discovery Studio software. Using molecular constraint search with similarity coefficient ‘Tanimoto’, 1,65,000 ligands were extracted and docking analysis resulted in some efficient in docking and in other computational medicinal parameters, we are reporting such leads, and, they may further undergo through high end extensive virtual investigation and beyond.