Open AccessDOCKING STUDIES FOR VARIOUS ANTIBACTERIAL BENZILATE DERIVATIVES
Author(s) -
Sudha Rajendran,
Brindha Devi P,
Charles Christopher Kanakam,
G Nithya
Publication year - 2017
Publication title -
asian journal of pharmaceutical and clinical research
Language(s) - English
Resource type - Journals
eISSN - 2455-3891
pISSN - 0974-2441
DOI - 10.22159/ajpcr.2017.v10i4.16713
Subject(s) - docking (animal) , stereochemistry , mycobacterium tuberculosis , dock , chemistry , enzyme , active site , molecule , antibacterial activity , drug , computational biology , drug discovery , combinatorial chemistry , biochemistry , tuberculosis , bacteria , biology , pharmacology , organic chemistry , medicine , genetics , nursing , pathology
Objectives: In this study, we have focused on discovering the leads for the enzyme targets of infectious disease tuberculosis. We employed computeraided drug design docking tool,to discover new leads for Mycobacterium tuberculosis (MTB).Methods: Five compounds were synthesized and they are made to dock into the active site of the enzyme; retrieved from protein data bank.Results: The docking studies and structure–activity relationship reveals that the compound 2’-chloro-4-methoxy-3nitro benzilic acid after threedifferent docking strategies reveals that the score was found to be higher compared with others(−5.568 kcal/mol).Conclusion: On the closer analysis of this molecule, the molecule showed stacking interaction and the compound has also found to be surrounded by non-polar amino acids, which makes this molecule potent toward antibacterial drug discovery.Keywords: Antibacterials, Docking, Absorption, Distribution, Metabolism and excretion study, Resistance.