Unlocking the bioactive prowess and in-silico prediction of pharmacokinetics and toxicity profiling of endophyte A. fumigatus

The endophytic fungus, rich in potent bioactive compounds, exhibited notable antibacterial efficacy against pathogenic microorganisms. Our study delved into the efficacy of A. fumigatus, using in-vitro techniques to assess the bioactive potential (antibacterial and anticancer activity) of ethyl acetate extract from fermented broth, containing secondary metabolites. The crude extract demonstrated significant antibacterial activity against Multi-Drug Resistant (MDR) strains S. aureus and K. pneumoniae, and promising anti-cancer activity against HeLa cells. Chemical analysis of fermented extract via GC-MS unveiled a diverse array of constituents. In-silico analysis highlighted two compounds i.e. 1,3,6,9 b-tetraazaphenalene-4-carbonitrile and 4- isothiazolecarboxylic acid, 3,5-bis(methylthio)-, methyl ester, that are actively participating in biological activities, corroborated by in-vitro experiments. These findings underscore A. fumigatus' potential as a natural source of antibacterial and anticancer agents, with favorable pharmacokinetics and docking profiles, promising as drug candidates with minimal toxicity. Further research should explore their potential therapeutic applications through pre-clinical in-vivo studies.