DOCKING STUDIES FOR VARIOUS ANTIBACTERIAL BENZILATE DERIVATIVES

DOCKING STUDIES FOR VARIOUS ANTIBACTERIAL BENZILATE DERIVATIVES Sudha Rajendran Brindha Devi P Charles C Kanakam Nithya G

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.
04 01 2017 268 271 10.22159/ajpcr.2017.v10i4.16713 http://innovareacademics.in/journals/index.php/ajpcr/article/view/16713 http://innovareacademics.in/journals/index.php/ajpcr/article/viewFile/16713/10598 http://innovareacademics.in/journals/index.php/ajpcr/article/viewFile/16713/10598