α-Amylase inhibition and antioxidative activities of Marasmius tax sp extract: A combined in vitro and in silico exploration

Marasmius tax sp, belonging to the Marasmiaceae family, is a mushroom species that demands extensive study of its medicinal values with scientific evidence. Mycochemical profiling of methanolic extract of Marasmius sp was performed with Gas Chromatogram-Mass Spectroscopy (GC-MS) and presence of eighteen organic compounds were confirmed. The extract demonstrated promising results in terms of its ability to inhibit α-amylase and scavenge DPPH free radicals, indicating its potential as an antidiabetic and antioxidant. The anti-diabetic property of the mycochemicals was further explored by employing inverse molecular docking analysis for the identified mycochemicals against 18-diabetes associate targets. The inverse docking analysis showed four mycosterol compounds with a strong binding affinity against all the targets, while all 18 compounds displayed considerable binding scores (-6.0 to −10.0 kcal/mol) against three crucial targets responsible for the mode of antidiabetic effect, suggesting the extract to have a multi-target, multi-drug effect in treating diabetes. All the identified mycochemicals were evaluated for their drug-likeness, pharmacokinetics, adverse side effects, and bioactivity. Out of the 18 molecules, 17 were found to be bioactive, with 5 of them showing no predicted adverse effects. Further, the structure-property relationship of the mycosterols have been explored using Density Functional Theory (DFT) based calculations. Frontier molecular orbitals, electrostatic potential surfaces and global descriptor analysis were carried out to understand the stability and chemical reactivity of the selective mycochemcials.