Docking was performed using Biopredicta module of V-life MDS demo version. Three molecules showed significant anti-HIV-1 activity were selected for docking with reverse transcriptase enzyme. Docking results indicate that only 1f, molecule have a comparable dock score with reference ligand, because it showed significant H-bonding, hydrophobic, vander waal and additional π-stacking interactions with reverse transcriptase enzyme (2RK-1), Future prospectus of research work. With keeping these points in view, 1f molecule might be considered as a lead molecule on which further substitution might be done to enhance the docking. The result of this study will provide useful information for the design of novel molecules as antiHIV-1 agents