MOLECULAR DOCKING STUDY OF FLAVONOID COMPOUNDS AS INHIBITORS OF Î’-KETOACYL ACYL CARRIER PROTEINSYNTHASE II (KAS II) OF PSEUDOMONAS AERUGINOSA
Journal Title: International Journal of Pharmacy and Pharmaceutical Sciences - Year 2016, Vol 8, Issue 1
Abstract
Objective: Fatty acid biosynthesis is essential for bacterial survival. Components of this biosynthetic pathway have been identified as attractive targets for the development of new antibacterial agents. β–Ketoacyl acyl carrier protein synthase (KAS) II is a key catalyst in bacterial fatty acid biosynthesis. It is related to control the temperature dependent regulation of fatty acid composition.Methods: Structure of KasII (FabF) was retrieved from the Protein Data Bank and the structures of flavonoid compounds have been collected from zinc database. Molecular docking and drug likeness studies were performed for those natural compounds to evaluate and analyze the anti-antimicrobial activity.Results: Finally one compound, Casticin binds to KAS II with the most favorable binding energy (-112.5 kcal/mol) whereas the reference (-92.76 kcal/mol). The fitness score of the compound suggest that this lead can be formulate as an antimicrobial activities drug against gram-negative Pseudomonas aeruginosa.Conclusions: The results of this study can be implemented in vitro and in vivo in the drug designing pipeline.Â
Authors and Affiliations
Ghalia Sabbagh, Noura Berakdar
Keywords
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