AN IN SILICO APPROACH TO IDENTIFY NEW ANTI-HIV INTEGRASE INHIBITOR LIKE LEADS BY DOCKING STUDIESAbstract
The Human immunodeficiency virus(HIV)type-1 integrase is one of the most important target of highly active anti retrovirus therapy (HAART), due toits role to incorporate genetic information into the host DNA, so its prevention to its proper function results in very fine therapeutic effect for the treatment of all acquired immune deficiency syndrome(AIDS), extensive research work on integrase inhibitors(INIs) haven’t carried out till present due to complexities in research with integrase and a very few drug are known to inhibit integrase. Dolutegravir is a new 2nd generation Integrase inhibitor (INIs) in a short list of INIs, recently approved by FDA in the list of HAART, so herein we taken Dolutegravir as a reference structure for virtually identification of more/similar efficient drug like leads then Dolutegravir using three different PDB structures (4S3O, 3S3M & 3S3N) of Integrase having in different mutated state 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 out and further docking analysis resulted in some better efficient in docking properties and computed medicinal parameters have been reported, and, they may further undergo through high end extensive virtual investigation and beyond, in such research laboratory where adequate research facilities are available.
Rituraj *, K. K. Srivastava , Shubha Srivastava and Tanweer Alam
Department of Chemistry, Vinoba Bhave University, Hazaribagh, Jharkhand, India
13 April, 2015
06 June, 2015
29 July, 2015
01 October, 2015