Molecular Docking Studies on a Series of Benzothiazepines as a New Class of Nucleoside Reverse transcriptase Inhibitors.
Journal Title: International Journal of Medical Science and Innovative Research (IJMSIR) - Year 2017, Vol 2, Issue 6
Abstract
Molecular docking study was performed on a series of 20 new benzothiazepines BTP1-BTP-20 as nucleoside reverse transcriptase inhibitors. The docking technique was applied to dock a set of representative compounds within the active site region of 3DRP using PyRx virtual screening tool and evaluation of these molecules is done by using the pymol and chimera software. For these compounds, the binding affinity (kcal/mol) was determined. The docking score of BTP-8 IS -8.4 kcal/mol and is compared with the standard drug as Acyclovir and it’s docking score is -5.8 kcal/mol. Based on the validations and hydrogen bond interactions made by R substituents were considered for evaluation. The results available to understand the type of interactions that occur between designed ligands with 3DRP binding site region and explain the importance of R substitution on benzothiazepine basic nucleus.
Authors and Affiliations
Chaluvadi Jaswanth Kumar
Keywords
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