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The analysis demonstrated the higher stability of compound 6 than the standard drug etravirine with HIV-1 RT. The interactions like hydrogen-bonding, van-der-Waals, electrostatic and the solvent accessible surface energy have favorable contributions to the complex stability. Thus, the shortlisted designed compound has great promise as a potential inhibitor against HIV-1 RT. HighlightsNew diarylpyrimidine derivatives have been designed as potential anti-HIV agents.The compounds were docked at the allosteric site of HIV-RT protein (PDB ID