MOLECULAR DOCKING STUDIES OF NOVEL IMIDAZOLE ANALOGS AS HIV-1-RT INHIBITORSAbstract
Molecular docking studies of 102 newly designed N-substituted imidazoles was performed in the non nucleoside inhibitory binding pocket of reverse transcriptase enzyme of wild type as well as resistant strains of HIV-1 virus with PDB ID 1RT2, 1JLB, 3BGR and 1FK9 respectively by using Glide 5.0 to carry out a binding mode analysis of the designed imidazoles. Results generated from this study indicate that most of the compounds dock into the active site of different enzymes such as 1RT2, 1JLB, 3BGR and 1FK9 showing excellent Docking scores comparable to the standard TNK 651. Compounds SRS 21, SRS 34, SRS 45, SRS 46, SRS 73, SRS 76 and SRS 77 exhibited the highest docking scores and were found to be most effective as compared to standard TNK 651.
R. Singh* and S. Ganguly
Department of Pharmaceutical Science and Technology, Birla Institute of Technology, Ranchi, Jharkhand, India.
28 January, 2017
12 April, 2017
17 April, 2017
01 September, 2017