Molecular docking studies of phytochemicals from Triumfetta cordifolia and Spondias mombin against COX-1 and COX-2 enzymes

Abstract

Abstract. Amos-Tautua BM, Ajoko IT, Bunu SJ. 2025. Molecular docking studies of phytochemicals from Triumfetta cordifolia and Spondias mombin against COX-1 and COX-2 enzymes. Asian J Trop Biotechnol 22: 30-40. Triumfetta cordifolia A.Rich. and Spondias mombin Jacq. are plants with a long history of traditional use as anti-inflammatory agents are the subjects of this study. The study employs molecular docking to evaluate the inhibitory potential of phytochemicals identified by GC-MS from the leaf extracts of T. cordifolia and S. mombin against aspirin-acetylated cyclooxygenase-1 (PDB ID: 3N8Y) and celecoxib-bound COX-2 (PDB ID: 3LN1) using the Schrodinger suite. About six major phytochemical compounds including apigenin, catechin, quercetin, luteolin, kaempferol, and myricetin, were analyzed for their drug likeliness based on Lipinski's rule. All studied phytochemicals complied with Lipinski’s Rule of Five, indicating favorable drug-likeness and potential oral bioavailability. Molecular docking results revealed strong binding affinities, with apigenin (-8.66 kcal/mol) and catechin (-8.64 kcal/mol) exhibiting the highest binding scores for COX-1, surpassing diclofenac (-7.20 kcal/mol). Similarly, quercetin (-8.06 kcal/mol) and luteolin (-8.14 kcal/mol) demonstrated strong interactions with COX-2, outperforming aspirin (-6.47 kcal/mol). Ligand-protein interaction analysis confirmed the presence of key hydrogen bonds and hydrophobic interactions, reinforcing the stability of these compounds within the active sites of COX enzymes. These findings underscore the strong inhibitory potential of the phytochemicals from T. cordifolia and S. mombin possess strong inhibitory potential against COX-1 and COX-2, highlighting their promise as natural anti-inflammatory agents.