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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.
Avicennia marina, drug discovery, mangrove plant, molecular docking, urinary tract infection, #