Molecular docking studies of Staphylococcal clumping factor A inhibitors from Elettaria cardamomum and Acacia nilotica
by Rosy Kumari; Ratish Chandra Mishra; Shivani Yadav; Jaya Parkash Yadav
International Journal of Computational Biology and Drug Design (IJCBDD), Vol. 14, No. 1, 2021

Abstract: Clumping factor A (ClfA) is a cell wall adhesin protein of methicillin-resistant Staphylococcus aureus (MRSA) which plays an important role in interaction with host. In the present study, virtual screening of potential inhibitors from Elettaria cardamomum and Acacia nilotica was carried out against ClfA using autodock 4.0. Top score phytoligands were further subjected to absorption, distribution, metabolism, excretion (ADME) analysis. Among ninety nine phytochemicals screened, santalol, stigmasterol, undecylenic acid, β-sitosterol, bergamotol, geraniol showed high dock score against ClfA. In addition undecylenic acid, β-sitosterol and geraniol follows Lipinski rule and does not inhibit the metabolic enzyme cytochrome p450. Therefore, these compounds can be the potential source of drug development against MRSA.

Online publication date: Thu, 08-Apr-2021

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