Pharmacognostic, Phytochemical, and Multi-analytical Profiling of the Leaves and Fruit of Terminalia Catappa Integrated With in-silico Docking Studies

Background: Terminalia catappa L (Indian almond), a tropical medicinal tree, has traditionally been used for its therapeutic properties. Despite its ethnopharmacological relevance, comprehensive validation of its bioactive constituents and pharmacological potential remains underexplored. Objective: This study aimed to evaluate the pharmacological, physicochemical, phytochemical, microbial, and metabolomic attributes of T. catappa leaves and fruits, along with in silico docking, to assess its antiepileptic potential. Methods: Pharmacobotanical studies included macroscopic, microscopic, and physicochemical analyses. Heavy metal and microbial loads were assessed using AAS and USP guidelines. Phytochemical profiling employed GC-MS, LC-MS, and HPTLC to identify bioactive compounds. In silico docking (Schrödinger) targeted epilepsy-related receptors: dopamine D2, serotonin 5-HT2A, NMDA, and GABA_A. Results: Pharmacognostic evaluation revealed distinct anatomical features (trichomes, lignified cells). Phytochemical screening highlighted tannins, flavonoids, and cardiac glycosides. LC-MS identified key compounds, including gallic acid, ellagic acid, quercetin, and punicalagin. HPTLC confirmed their presence in leaves (ellagic acid: R _f 0.306; gallic acid: R _f 0.881; kaempferol: R _f 0.073; quercetin: R _f 1.050) and fruits (gallic acid: R _f 0.47; ellagic acid: R _f 0.81; rutin: R _f 0.10) with spectral correlations (r = 0.824) and methodological consistency (Rf deviations <10%). Derivatization with ANS reagent enhanced phenolic visualization. GC-MS detected 43 (leaf) and 50 (fruit) compounds, including phenolics and terpenoids. Heavy metals were within limits, except trace Pb in fruits. Microbial counts met safety standards. Docking highlighted rutin as a promising ligand, strongly binding to dopamine D2 (-8.215 kcal/mol) and NMDA receptors (-6.227 kcal/mol), suggesting antiepileptic potential. Conclusion: Integrating GC-MS, LC-MS, and HPTLC data validated T. catappa ’s rich phytochemical diversity. The prominence of gallic acid, ellagic acid, and rutin, corroborated by spectral and docking results, underscores its potential in managing epilepsy and oxidative stress. Further pharmacological studies are required to translate these findings into clinical applications.