MOLECULAR DOCKING AND ADMET ANALYSIS OF THE MUNTINGIA CALABURA PLANT CONSTITUENT WITH MULTIPLE PHARMACOLOGICAL ACTIVITIES

The identification of novel lead compounds from natural sources is paramount in modern drug discovery. This study employed a dual computational strategy that is in silico molecular docking followed by ADMET analysis to systemically evaluate the therapeutic potential of major phytochemicals isolated from Muntingia calabura L. Compounds including key triterpenoids and phenolic acids were screened against 14 established proteins that have been critical targets for seven major therapeutic activities: anti-thrombolytic, anti-oxidant, anti-inflammatory, anti-diabetic, hepatoprotective, COPD, and anti-cancer activities. Binding free energy was used to measure affinity, while drug-likeness rules and predictive toxicity models were used to assess pharmacokinetic property and safety. The docking phase identifies exceptional affinities, notably stigmasterol, b-sitosterol, kaempferol, oleanolic acid, etc., and shows high affinities for respective targets. Critically, the ADMET analysis revealed that the top-performing phytochemicals satisfy the majority of accepted drug-likeness filters and exhibit low-moderate probability for hERG inhibition and AMES mutagenicity. These findings conclude that the traditional use of Muntingia calabura positions its potent, druggable constituents as highly promising multi-target lead compounds for pharmacological development