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In silico approach of antibacterial compounds from mangrove - Avicennia marina through docking analysis.

Sheela Devi A, Joseph J, Johanna Rajkumar

The term “In - silico” mean “any biological experiment on or in computer”. This method is easy, relatively fast and used to predict pharmacology and/or toxicology hypothesis. In - silico software have been employed in the discovery and optimization of novel bioactive compounds with affinity to a particular target, the clarification of absorption, distribution, metabolism, excretion and toxicity properties (ADME/Tox) as well as physicochemical characterization. Urinary tract infection (UTI) is a condition in which the urinary tract is infected with a patho-gen causing inflammation which is a widespread, difficult and rarely life threatening condition. Avicennia marina contains biologically active antibacterial, antiviral and antifungal compounds. Hence the antibacterial com-pounds of A. marina such as beta humulene, taraxasterol, alpha amyrin, venlafaxine, 3-(3-methoxy phenyl) pro-panoic acid and methyl 2-methylinden-3-on carboxylate were selected for this study. The docking was performed between ligands and virulent proteins of UTI pathogens, thus LIBDOCK score were analyzed, followed by Lipinski’s rule of 5 were calculated. Drug like properties of these ligands were calculated by ADME calculations. Based on these results, out of 6 compounds 2 were confirmed as promising compounds against the particular pathogens. Therefore the present study play a guiding role to develop new inhibitors with better binding affinities towards the specific virulent protein of pathogens, followed by invention of novel drug to treat UTI.