In silico anti-fungal efficacy and the mechanism of binding of some Syzygium aromaticum ingredient compounds to aspartate semialdehyde dehydrogenase, 6C8W and 6C85, enzymes from Blastomyces dermatitidis

Abstract

This in silico work was carried out to reveal the proposed anti-fungal efficacy of some clove ingredient compounds against aspartate semialdehyde dehydrogenase, 6C8W and 6C85, enzymes from Blastomyces dermatitidis. The molecular docking simulation was implemented utilizing the Auto Dock 4.2. software. A set of 17 compounds were selected for this study, which is known to be active ingredients of Syzygium aromaticum crude and oil. The best docking scores associated with the Blastomyces dermatitidis enzymes 6C85 and 6C8W were for Maslinic acid and Oleanolic acid, followed by Stigmasterol and Campesterol. It was found that these compounds possess inhibitory potential against 6C85 and 6C8W and hence have anti-fungal efficacy. Maslinic acid and Oleanolic acid produced the strongest binding to 6C85 and 6C8W over the remaining bioactive compounds by forming H-bonds with some amino acids in these enzymes.