Aspergillosis is a dreadful fungal infection and are more predominant in clinical fields. Due to the limitation of antifungal drugs, there is an emergence to develop efficient antifungal compounds from natural sources. Hence, the present study deals with the validation of active compounds from Aspergillus giganteus against aspergillosis causing Aspergillus fumigatus. The most prominent antifungal proteins in Aspergillus giganteus are sarcin, thionin and chitinase. Initially, the bioavailability and toxicological properties of sarcin, thionin, chitinase and their derivatives were screened. The molecular interaction of the screened antifungal proteins against the target proteins (UDP-N-acetylglucosamine pyrophosphorylase, N-myristoyl transferase and Chitinase) of Aspergillus fumigatus was performed using Schrodinger module. The antagonistic potential of antifungal compounds on the pathogen was confirmed by SEM. The integrity of Aspergillus fumigatus cell membrane and nuclear membrane treated with antifungal compounds were analysed by determining the release of cellular materials. Further, the GC-MS profiling of volatile bioactive compounds were analysed. The results have proved the efficiency of selected compounds for their pharmacokinetic properties. Molecular interactions of selected compounds from Aspergillus giganteus with the virulence proteins of Aspergillus fumigatus have exhibited a good glide score and their druggable nature. The SEM analysis have envisaged the shrunken and damaged spores of A. fumigatus treated with antifungal compounds. The effective concentration of antifungal compounds (AFCs) was found to be 250 µg/ml (p<0.0001). The GC-MS profiling has revealed the volatile bioactive metabolites present in Aspergillus giganteus. Conclusively, the selected antagonists from Aspergillus giganteus can be a good drug candidate to treat aspergillosis.

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