Bioactivity-guided study of a novel endophytic Aspergillus terreus from Canthium coromandelicum: antioxidant, anticancer, antimicrobial properties and in silico toxicity, ADME and docking predictions

This study aimed to isolate and comprehensively characterize Aspergillus terreus from the thorns of Canthium coromandelicum and evaluate the pharmacological potential of its metabolites. A. terreus was isolated and identified through morphological, microscopic and molecular analyses (98.89% sequence identity, GenBank Accession No. PV069722.1). Ethyl acetate extract (CT3C) underwent phytochemical screening, GC – MS analysis, in silico PASS and ADME predictions, molecular docking and in vitro assays for antioxidant, antimicrobial, anti-inflammatory and cytotoxic activities. Morphology revealed aleurioconidia and cinnamon-brown colonies. Phytochemical screening revealed the presence of phenols, flavonoids, terpenoids, alkaloids and cardiac glycosides. GC – MS identified five bioactive compounds, notably 2, 5-Piperazinedione and 3-(Methyloxiran-2-yl) methanol. In silico studies predicted strong drug-likeness, high gastrointestinal absorption, favorable bioavailability and low toxicity. Molecular docking showed multi-target activity, with 2,5-Piperazinedione binding to Keap1 at −7.5 kcal/mol. CT3C extract exhibited significant antioxidant activity (DPPH IC50 = 487.33 µg/mL, ABTS IC50 = 579.37 µg/mL), potent cytotoxicity against MCF-7 cells (IC50 = 32.31 µg/mL), moderate anti-inflammatory effects and broad-spectrum antimicrobial activity. This is the first report of A. terreus from C. coromandelicum thorns (CT3C) -derived metabolites demonstrate significant pharmacological potential, suggesting their value as natural therapeutic agents.