GC-MS profiling, antioxidant evaluation and in silico pharmacological assessment of bioactive compounds from Aspergillus welwitschiae imrd1 extract

The present study evaluated the significance of Aspergillus welwitschiae imrd1 extracts in terms of total phenolic content (TPC) and total flavonoid content (TFC), GC-MS profiling, antioxidant activity and in silico pharmacological properties. Metabolites were extracted using methanol and ethyl acetate, where the ethyl acetate extract exhibited higher levels of TPC (8.57±0.31 mg GAE/g) and TFC (12.43±1.23 mg QE/g). Further experiment on ethyl acetate extract revealed an IC50 value of 38.79 µg/ml in the DPPH scavenging assay. GC-MS analysis detected twenty-two compounds, among which four components-methyl stearate, hexadecanoic acid methyl ester, 9,12-octadecadienoic acid methyl ester and 11-octadecenoic acid methyl ester-were selected for molecular docking against NADPH oxidase. These ligands showed desired physicochemical properties and acceptable binding affinities of -5.0 to -5.7 Kcal/mol while examined in silico. These findings are evidence of the efficacy of Aspergillus welwitschiae imrd1 extracts as a promising source of natural antioxidants in developing alternative therapeutics.