Molecular docking and dynamics simulation of piperine as a potential inhibitor of class C beta-lactamase

Sayed Hussain Mosawi; Hamza Mansoori; Abdul Musawer Bayan; Najmeh Fani

doi:10.58342/ajid/ghalibuni.v.1.I.1.6

Authors

Sayed Hussain Mosawi Ghalib University https://orcid.org/0000-0001-6516-9542
Hamza Mansoori Ghalib University https://orcid.org/0009-0006-2933-1374
Abdul Musawer Bayan Ghalib University https://orcid.org/0009-0004-1537-677X
Najmeh Fani Iliya Computational Research Center (ICRC) https://orcid.org/0000-0002-4037-6243

DOI:

https://doi.org/10.58342/ajid/ghalibuni.v.1.I.1.6

Keywords:

Molecular docking, Molecular dynamics simulation, Piperine, β-Lactamase Class C enzyme

Abstract

Background: Antimicrobial resistance is a major concern of human being through the decades which are the cause of hundred thousand of death. β -lactamases secretion by bacteria is one of main resistant mechanism enzymes bacteria to fight antibiotics. Multiple investigation has performed to inhibit the β-lactamase enzyme activity which is one of the important ways to reduce microbial drug resistance and increase the effectiveness of antibiotics.

Methods: Molecular docking was performed to determine the binding pose and binding energy of class C beta lactamase with piperine using Autodock 4.2.2 software. Molecular dynamic simulation was carried out for enzyme utilizing GROMACS 2019.6 program applying AMBER99SB force field.

Results: Molecular docking results and interaction analysis of molecular dynamics simulations showed favorable hydrogen bonds and van der Waals interactions of Piperine with AmpC. The results of this paper may provide a new perspective to solve the problem of drug resistance caused by bacteria and help to design new beta-lactamase inhibitors in the future.

Conclusion: By using the valuable techniques of molecular docking and molecular dynamics simulation, this paper suggests that Piperine, which is the main component of black pepper and has significant medicinal effects, can be used to inhibit AmpC β -lactamase class C enzyme.

Author Biographies

Sayed Hussain Mosawi, Ghalib University

Medical Sciences Research Center, Ghalib University, Kabul, Afghanistan.

Hamza Mansoori, Ghalib University

Medical Sciences Research Center, Ghalib University, Kabul, Afghanistan.

Abdul Musawer Bayan , Ghalib University

Medical Sciences Research Center, Ghalib University, Kabul, Afghanistan.

Najmeh Fani, Iliya Computational Research Center (ICRC)

Iliya Computational Research Center (ICRC), Research & Development Centre, Isfahan, 8159693251, Iran

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