Physicochemical properties and drug likeness of hydroxycinnamic acids and their molecular docking with caffeine and amoxicillin: Potential anticancer drugs

Cancer is a major global health challenge, with traditional therapies often yielding limited success and significant side effects. The need for safer, more effective anticancer agents is urgent. This study explores the physicochemical properties, drug likeness, and anticancer potential of four hydroxycinnamic acids (HCAs), caffeic acid (CA), ferulic acid (FA), p-coumaric acid (p-CA), and sinapic acid (SA). Computational approaches, including SwissADME, ADMETlab 2.0, Protox 3.0, and molecular docking via AutoDock Vina and PyRx, were employed to assess the solubility, lipophilicity, and binding affinities of these compounds with cancer-related proteins, specifically caffeine and amoxicillin. These results indicate that all HCAs meet Lipinski’s Rule of Five for oral bioavailability. Among them, p-CA exhibited the highest binding affinity with protein 3ml8 (-6.9 kcal/mol), suggesting strong potential as an anticancer agent. FA and p-CA also showed favorable pharmacokinetic properties, including high gastrointestinal absorption, low drug–drug interaction risks, and a predicted ability to permeate the blood–brain barrier. These findings support the therapeutic potential of HCAs, particularly p-CA, as promising anticancer agents, warranting further experimental and clinical investigations to optimize their efficacy and safety.