MOLECULAR DOCKING STUDIES OF BMS-378806 ANALOGS AS NOVEL HIV-1 GP120/CD4 INHIBITORSAbstract
AIDS, a pandemic disease caused by HIV has a high mortality rate. Therapeutic failures have risen due to the emergence of resistant viral strains and adverse side-effects of Anti-HIV drugs. Thus, there arises a need to develop novel and promising anti-HIV drugs. BMS-378806 (BMS-806) inhibits the initial stages of HIV-1 infection by blocking the binding of viral gp120 protein to host-cell CD4 receptor. Protein- Ligand interaction plays a major role in structure-based drug designing. In this study, analogs of BMS-378806 drug for HIV target protein gp120 were virtually designed using Marvin Sketch 4.1.10 and molecular docking studies were carried out using HEX 4.1 docking software. From the results, it was observed that, analog-6 showed better binding affinity to gp120 with Etotal = -102.67 than the original BMS-378806 drug, thus indicating that this compound might be considered as a potential drug candidate against gp120 for controlling HIV-1 infection. Further studies need to be carried out to evaluate the pharmacological efficacy of these analogs.
Department of Biotechnology, PES Institute of Technology, Bangalore, Karnataka, India
06 November, 2013
28 December, 2013
21 March, 2014