Homology Modelling and Docking Studies of Plant Derived Natural Compounds on Staphylococcus Aureus.

ABSTRACT

Staphylococcus aureus avoid innate immune responses including phagocytosis is crucial for the organism to cause infection. This process involves several secreted and cell-surface-associated proteins. In this study I identified the action of plant compounds on Iron regulated surface protein using docking studies with homology modeled Surface protein. Through the modeled protein, the flexible Docking study was performed with plant derived compounds with theoretically predicted active sites. The results indicated that amino acid CYS-88, TYR-112 and LEU-113 present in Iron regulated surface protein are core important for binding activities and these residues are having strong hydrogen bond interactions with compounds. I have investigated the plant derived compounds like vannillic interactions and scoring parameters in GOLD, and the GOLD score results are interesting. Our results may be helpful for further investigations in both in vivo and in vitro conditions.