Mentha Spicata Extract Could Overcome Helicobacter Pylori By Inhibiting Urease and HP1043 – Docking, ADMET and Molecular Dynamics Simulation Study

Theodor Bilharz Research Institute

Bibliographic Information

Authors: Alsedfy M.Y.; Ghanem A.; Sewar M.; Nasr S.M.; Salama M.M.; Said A.H.

Journal: Egyptian Journal of Chemistry

Publisher: National Information and Documentation Centre

Publication Date: 2026

Volume / Issue: Volume 69 / Issue 10

Pages: 215–232

ISSN: 4492285

DOI: 10.21608/ejchem.2026.453146.12789

Scopus: View on Scopus

Document Type: Article

Authors and Affiliations

Alsedfy M.Y., Faculty of Applied Health Sciences, Sphinx University, New Assiut, Egypt, Electronics and Nano Devices Lab, Faculty of Science, South Valley University, Qena, 83523, Egypt, Egyptian Cancer Research Network, Academy of Scientific Research and Technology, Cairo, Egypt; Ghanem A., School of Biotechnology, Badr University in Cairo, Cairo, Badr City, 11829, Egypt; Sewar M., School of Biotechnology, Badr University in Cairo, Cairo, Badr City, 11829, Egypt; Nasr S.M., Department of Biochemistry and Molecular Biology, Theodor Bilharz Research Institute, Giza, 12411, Egypt; Salama M.M., Physics Department, Medical Biophysics Division, Faculty of Science, Helwan University, Cairo, Egypt; Said A.H., Electronics and Nano Devices Lab, Faculty of Science, South Valley University, Qena, 83523, Egypt

Abstract

Helicobacter pylori is a gram‑negative bacterium that colonizes the human gastric mucosa and contributes to the development of peptic ulcers and gastric cancer. In this study, we evaluated the binding affinity of 48 constituents of Menthaspicata toward two essential H. pylori proteins urease and HP1043. Our docking results showed that many of these constituents exhibit high binding affinity, suggesting potential inhibitory activity against these targets. Among them, hesperidin, didymin, diosmin, rosmarinic acid, and chlorogenic acid achieved the top five binding scores, warranting further detailed analysis of their ligand–protein interactions.Finally, molecular dynamics simulations were performed for the top five candidates docked to urease and HP1043 to evaluate complex stability. The results demonstrated stable ligand–protein interactions, reinforcing the docking findings and underscoring the value of in‑silico approaches in drug research. Notably, the outcomes of our computational analysis align well with previously reported in‑vitro and in‑vivo studies. ©2026 National Information and Documentation Center (NIDOC)

Keywords

docking; H-Pylori; HP 1043; medicinal plants extract; molecular dynamics simulation; urease enzyme

Citation Information

Scopus Citations: 0

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