Phenolic Acid Phytochemicals as Potential Antiplatelet Agents: A Molecular Docking and ADME Study
TL;DR
Phenolic acids demonstrate promising computational potential as antiplatelet candidates and support further biochemical, cellular, and in vivo investigations to validate their antiplatelet efficacy and therapeutic safety.
Abstract
Background: Platelet hyperactivation and aggregation are major contributors to thrombotic cardiovascular and cerebrovascular diseases. Although conventional antiplatelet drugs are clinically effective, adverse effects and variable therapeutic responses have encouraged the search for safer natural alternatives. Phenolic acids are plant-derived phytochemicals with reported antioxidant, anti-inflammatory, and cardioprotective properties. Objective: This study aimed to evaluate selected phenolic acid phytochemicals as potential antiplatelet agents using molecular docking and ADME prediction approaches. Methods: Selected phenolic acids were subjected to molecular docking against platelet-associated protein targets to investigate their binding affinity, binding orientation, and interactions with important amino acid residues. ADME profiling was subsequently performed to assess their physicochemical, pharmacokinetic, and drug-likeness characteristics. Results: The investigated phenolic acids demonstrated variable but generally favorable interactions with the selected targets. Several compounds showed strong predicted binding affinities and established hydrogen-bonding and hydrophobic interactions with functionally relevant residues. ADME analysis indicated that selected compounds possessed acceptable drug-like characteristics and pharmacokinetic profiles, although differences in gastrointestinal absorption and other properties were observed. Conclusion: Phenolic acids demonstrate promising computational potential as antiplatelet candidates. Their favorable target interactions and acceptable ADME characteristics support further biochemical, cellular, and in vivo investigations to validate their antiplatelet efficacy and therapeutic safety.