In silico investigation of flavonoid polyphenol binding to AKT1, PRKCA, and PIK3CA kinases and the P2RY12 GPCR: potential implications for coronary heart disease

Authors

  • Ms. Jana Zaid Faculty of Medicine, Arab American University
  • Hadeel Abu Zinea
  • Maeda Dabak
  • Media Lebdi
  • Sajida Al-Mohor
  • Hilal Zaid Faculty of Medicine, Arab American University
  • Dr. Siba Shanak Faculty of Sciences, Arab American University

Keywords:

flavonoid polyphenols, docking, in silico, platelet aggregation, coronary heart disease

Abstract

Coronary heart disease (CHD) is a major cardiovascular condition contributing substantially to global mortality and is closely associated with atherosclerosis and thrombotic platelet activation. This study explored the binding interfaces of selected phytochemicals with key proteins involved in platelet activation. Using molecular docking, six flavonoid polyphenols—morin, malvidin, hesperidin, naringenin, cyanidin, and apigenin—were evaluated for their predicted binding to the kinases AKT1, PRKCA, and PIK3CA and the P2RY12 G-protein-coupled receptor. Binding was assessed using predicted free energies, inhibition constants, and polar and non-polar contacts. The compounds showed variable predicted interactions across the four targets. These in silico findings identify flavonoid–target interactions that may merit further experimental investigation in the context of platelet aggregation and CHD.

Downloads

Published

2026-09-30

How to Cite

Zaid, J., Abu Zinea, H., Dabak, M., Lebdi, M., Al-Mohor, S., Zaid, H., & Shanak, S. (2026). In silico investigation of flavonoid polyphenol binding to AKT1, PRKCA, and PIK3CA kinases and the P2RY12 GPCR: potential implications for coronary heart disease. AAUP Journal of STEM and Health Sciences, 1(2), 65–83. Retrieved from https://jsh-aaup.aaup.edu/index.php/jsh-aaup/article/view/89

Issue

Vol. 1 No. 2 (2026): From Molecules to Intelligent Systems: Advancing Health, Materials, and Technology

Section

Articles

License

Copyright (c) 2026 © 2026 The Author(s). Published by Arab American University. This article is distributed under the terms of the Creative Commons Attribution License (CC BY 4.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Creative Commons License

This work is licensed under a Creative Commons Attribution 4.0 International License.

License Terms (CC BY 4.0)

This work is licensed under a Creative Commons Attribution 4.0 International License (CC BY 4.0).

This license permits unrestricted use, distribution, reproduction, and adaptation in any medium or format, including for commercial purposes, provided the original author(s) and source are properly credited, a link to the license is provided, and any changes made are indicated.

To view a copy of this license, visit: https://creativecommons.org/licenses/by/4.0/