Der Pharmacia Lettre
Abstract
Author(s): Subhasis Banerjee, Supriyo Saha, Sujoy Dawn
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.
