Skip to main content

ORIGINAL RESEARCH article

Front. Bioinform.
Sec. Drug Discovery in Bioinformatics
Volume 4 - 2024 | doi: 10.3389/fbinf.2024.1463750

Molecular docking and molecular dynamic simulation studies to identify potential terpenes against Internalin A protein of Listeria monocytogenes

Provisionally accepted
DEEPASREE K DEEPASREE K Subhashree Venugopal Subhashree Venugopal *
  • School of Biosciences and Technology, Vellore Institute of Technology, Vellore, India

The final, formatted version of the article will be published soon.

    Ever since the outbreak of listeriosis and other related illnesses caused by the dreadful pathogen Listeria monocytogenes, the lives of immunocompromised individuals have been at risk. The main goal of thise study is was to comprehend the potential of terpenes, a major class of secondary metabolites in inhibiting one of the disease-causing protein Internalin A (InlA) of the pathogen via in silico approaches. The best binding affinity value of -9.5 kcal/mol was observed for BbBipinnatin and EeEpispongiadiol according to the molecular docking studies. The compounds were further subjected to ADMET and biological activity estimation which confirmed their good pharmacokinetic properties and antibacterial activity. Molecular dynamic simulation for a timescale of 100ns finally revealed EeEpispongiadiol to be a promising druglike compound that could possibly pave the way to the treatment of this disease.

    Keywords: Internalin A, Lipinski's rule, Listeriosis, secondary metabolites, Terpenes Font: 12 pt Formatted: Font: 12 pt Formatted: Highlight Formatted: Font: 12 pt

    Received: 12 Jul 2024; Accepted: 26 Aug 2024.

    Copyright: © 2024 K and Venugopal. This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) or licensor are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

    * Correspondence: Subhashree Venugopal, School of Biosciences and Technology, Vellore Institute of Technology, Vellore, India

    Disclaimer: All claims expressed in this article are solely those of the authors and do not necessarily represent those of their affiliated organizations, or those of the publisher, the editors and the reviewers. Any product that may be evaluated in this article or claim that may be made by its manufacturer is not guaranteed or endorsed by the publisher.