Title: Molecular docking studies of Staphylococcal clumping factor A inhibitors from Elettaria cardamomum and Acacia nilotica
Authors: Rosy Kumari; Ratish Chandra Mishra; Shivani Yadav; Jaya Parkash Yadav
Addresses: Department of Genetics, Maharshi Dayanand University, Rohtak-124001, Haryana, India ' Department of Genetics, Maharshi Dayanand University, Rohtak-124001, Haryana, India ' Department of Computer Science and Application, Maharshi Dayanand University, Rohtak 124001, Haryana, India ' Department of Genetics, Maharshi Dayanand University, Rohtak-124001, Haryana, India
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.
Keywords: MRSA; clfA; Elettaria cardamomum; Acacia nilotica; phytoligands; molecular docking; druglikness; ADME; absorption; distribution; metabolism; excretion; MBE; minimum binding energies; PDB; protein data bank.
International Journal of Computational Biology and Drug Design, 2021 Vol.14 No.1, pp.1 - 14
Received: 31 Mar 2020
Accepted: 23 Sep 2020
Published online: 08 Apr 2021 *