Utilizing Molecular Docking to Investigate Some Phenolic Acid Phytochemical Interactions with Platelet Aggregation Pathway Proteins.

Background and Objective: Platelet aggregation plays a critical role in hemostasis and thrombosis and its dysregulation can lead to cardiovascular disorders such as stroke and myocardial infarction. Phytochemicals derived from plants have shown potential in modulating platelet function, but the molecular mechanisms remain unclear. This study aimed to investigate the interactions of selected phytochemicals with key proteins involved in platelet aggregation pathways to explore their potential antiplatelet effects. Materials and Methods: In this in silico study, five phytochemicals-caffeic acid, chlorogenic acid, coumaric acid, gallic acid and salicylic acid-were docked onto four target proteins: Prostaglandin-Endoperoxide Synthase 1 (PTGS1), prostacyclin synthase (PGIS), Glycoprotein VI (GPVI) and Protease-Activated Receptor 1 (PAR1). Computational molecular docking techniques were used to evaluate binding modes and affinities, providing insights into potential modulatory effects on platelet function. Results: Coumaric acid, caffeic acid and chlorogenic acid exhibited significant interactions with all four target proteins, demonstrating favorable binding affinities and stable docking conformations. These interactions suggest their potential to modulate platelet aggregation pathways. Notably, coumaric acid showed the strongest binding to PTGS1 and GPVI, indicating a possible mechanism for its antiplatelet activity. Conclusion: The study provides molecular-level evidence supporting the antiplatelet potential of selected phytochemicals, particularly coumaric, caffeic and chlorogenic acids. These findings lay the groundwork for future experimental and clinical investigations into their therapeutic applications in cardiovascular disease prevention and treatment.