Design Strategy of Some Novel Tetrahydroquinoline Analogs as Potential Non-Nucleoside Reverse Transcriptase Inhibitors

By Subhasis Banerjee, Supriyo Saha, Sujoy Dawn



Abstract

In our present study, we tried to develop a tetrahydroquinoline based non-nucleoside reverse transcriptase inhibitor by means of an in-silico drug design study. A series of 14 molecules were designed considering the tetrahydroquinoline nucleus as a core moiety. The least energy conformers were generated and docked virtually using AUTODOCK 1.4.6 with the target, reverse transcriptase enzyme. Prior docking operation, the enzyme was fed into Ramachandran plot, thereby; the extent of favorable and unfavorable zone of the enzyme was identified. Most of the molecules have shown a significant docking interaction with promising docking score. Compound (3a) was found to achieve the highest binding energy: of -7.14 Kcal/mole, thus placed itself quite conveniently with the receptor active binding pocket. With the rest of the molecule in the aforementioned series, the binding energy lies within the range of -4.89 to -6.86, which was also very significant in context to effective drug receptor interaction.

 

Key Words : Docking, Ramachandran Plot, Tetrahydroquinoline, NNRTIs.

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