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Early Access

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

DOI
https://doi.org/10.14719/pst.9022
Submitted
22 April 2025
Published
06-11-2025
Versions

Abstract

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.

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