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

AIM: This study aimed to isolate and comprehensively characterize Aspergillus terreus from the thorns of Canthium coromandelicum and evaluate the pharmacological potential of its metabolites. METHODS: 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. RESULTS: 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. CONCLUSION: 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.