Bioactivity-guided study of a novel endophytic <i>Aspergillus terreus</i> from <i>Canthium coromandelicum</i>: antioxidant, anticancer, antimicrobial properties and <i>in silico</i> toxicity, ADME and docking predictions
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This study aimed to isolate and comprehensively characterize <i>Aspergillus terreus</i> from the thorns of <i>Canthium coromandelicum</i> and evaluate the pharmacological potential of its metabolites. <i>A. terreus</i> 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, <i>in silico</i> PASS and ADME predictions, molecular docking and <i>in vitro</i> 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. <i>In silico</i> 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 IC<sub>5</sub><sub>0</sub> = 487.33 µg/mL, ABTS IC<sub>5</sub><sub>0</sub> = 579.37 µg/mL), potent cytotoxicity against MCF-7 cells (IC<sub>5</sub><sub>0</sub> = 32.31 µg/mL), moderate anti-inflammatory effects and broad-spectrum antimicrobial activity. This is the first report of <i>A. terreus</i> from <i>C. coromandelicum</i> thorns (CT3C) -derived metabolites demonstrate significant pharmacological potential, suggesting their value as natural therapeutic agents.
