VIRTUAL SCREENING OF NOVEL HIV-RT NNRT INHIBITORS USING ZINC DATABASEAbstract
Non-nucleoside reverse transcriptase inhibitors (NNRTI) are a group of small hydrophobic compounds with diverse structure that specifically inhibit HIV-1 reverse transcriptase (RT) by allosteric bind to change its conformation. NNRTIs interact with HIV-1 RT by binding to a single site on the p66 subunit of the p66/p51 heterodimeric enzyme, termed the NNRTI-binding pocket (NNRTI-BP), binding interaction results in both short-range and long-range distortions of RT structure. In this article, we chose T-70(Rilipivirine) as a base structure for virtually identification of more/similar efficient drug like leads then T-70 using five different PDB structures (4KFB, 4IG3, 4IF3, 4GIQ, 3BGR) of RT fromPDB database ‘RCSB’ versus chemical compounds database ‘ZINC’ using Schrodinger and Discovery Studio software. Using molecular constraint search with similarity coefficient ‘Tanimoto’, 67500 ligands were extracted and docking analysis resulted in few better efficient in docking properties and in other computational medicinal parameters have reported, and they may further undergo through high end extensive virtual investigation and beyond.
Rituraj*and Md. Tanweer Alam
Department of Chemistry, Vinoba Bhave University, Hazaribagh, Jharkhand, India
22 March, 2014
03 May, 2014
01 July, 2014