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Online Journal of Bioinformatics ©
Volume 17(2):129-135, 2016.
In-Silico docking marine Streptomyces coumarin-6-ol, 3, 4-dihydro-4, 4, 5, 7-tetramethyl
with bacterial and blood proteins.
Abirami M, Kannabiran K
Biomolecules and Genetic Division, School of Biosciences and Technology, VIT University, Vellore, Tamil Nadu, India – 623014
Abirami M, Kannabiran K., In-Silico docking marine Streptomyces coumarin-6-ol, 3, 4-dihydro-4, 4, 5, 7-tetramethyl with bacterial and blood protein, Onl J Bioinform, 17(2):129-135, 2016. In silico docking of antibacterial coumarin-6-ol, 3, 4-dihydro-4, 4, 5, 7-tetramethyl- (CDTM) with bacterial and blood coagulation protein is described. Interaction of CDTM with bacterial drug targets determined with AutoDock 4.2.1. showed least binding energy of -8.12 Kcal/mol for D-alanine: D-alanine ligase and with vitamin K epoxide reductase complex subunit 1 -5.71 Kcal/mol, Findings suggested inhibition of bacterial cell wall synthesis through binding with the protein D-alanine: D-alanine ligase and anti-coagulant activity by inhibition of vitamin K synthesis. Antibacterial activity of coumarin is due to interaction and inhibition of bacterial drug target protein D-alanine bacterial cell wall synthesis.
Key words: coumarin-6-ol, 3, 4-dihydro-4, 4, 5, 7-tetramethyl; antibacterial activity; molecular docking; D-alanine: D-alanine ligase; vitamin K epoxide reductase.