Anti-HIV cytotoxicity enzyme inhibition and molecular docking studies of quinoline based chalcones as potential non-nucleoside reverse transcriptase inhibitors (NNRT)

•Their reverse transcriptase RT inhibition activity was evaluated by using method of Minimum Inhibitory Concentration (MIC).•Tested compounds displayed potential inhibition activity against reverse transcriptase RT.•Docking studies of chalcones A1-A14 with non-nucleoside binding pocket of reverse transcriptase RT were performed.•Better binding affinities were achieved with novel inhibitors than commercial ones.

A series of fourteen (A1 – A14) qunioline based chalcones were screened for reverse transcriptase inhibitors (RT) and found potentially active against RT. Bioassay, theoretical and dockings studies with RT (the enzyme required for reverse transcription of viral RNA) results showed that the type and positions of the substituents seemed to be critical for their inhibition against RT. The bromo and chloro substituted chalcone displayed high degree of inhibition against RT. The A4 andA6 showed high interaction with RT, contributing high free binding energy (ΔG −9.30 and −9.13 kcal) and RT inhibition value (IC50 0.10 μg/ml and 0.11 μg/ml).

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