Chemical Profiles, Pharmacological Insights, and In Silico Studies of Antidesma montanum Blume: An Experimental and Computer-Aided Approach

Abstract

Antidesma montanum, an edible wild plant, exhibits significant nutraceutical and pharmacological potential. In this study, the methanol extract of A. montanum (MEAM) was analyzed qualitatively and quantitatively to identify phytochemical constituents, including bioactive metabolites confirmed through GC–MS analysis. The study evaluated its anthelmintic, anxiolytic, antidepressant, and antidiarrheal properties using in vitro, in vivo, and in silico approaches. Anthelmintic activity was tested against Tubifex tubifex, while behavioral assays—open field (OFT), hole cross (HCT), hole board (HBT), elevated plus maze, forced swim (FST), and tail suspension (TST) tests—were performed to assess neuropharmacological effects. MEAM at doses of 200 and 400 mg/kg produced significant (p < 0.001) anxiolytic and antidepressant responses. Additionally, castor oil–induced diarrhea and gastrointestinal motility assays demonstrated dose-dependent antidiarrheal efficacy. Molecular Docking of identified compounds revealed strong binding affinities to respective target receptors, supporting experimental results. Notably, alpha-tocopheryl acetate, deoxycytidine, and vitamin E showed the highest docking scores. ADMET analyses confirmed the drug-likeness and safety of the compounds. Overall, the findings indicate that A. montanum possesses diverse pharmacological activities, highlighting its potential as a valuable source of bioactive agents for nutraceutical and pharmaceutical applications.