Isolation, Crystal Structure, and In Silico Aromatase Inhibition Activity of Ergosta-5, 22-dien-3β-ol from the Fungus Gyromitra esculenta

Ergosterol derivatives exhibited copious promising biological activities. The fungus Gyromitra esculenta is widely distributed in Europe and North America. In order to examine the chemical properties of esculenta, a phytochemical study has been preceded resulted isolation steroid, ergosta-5, 22-dien-3β-ol (brassicasterol), from its methanol extract. complete identification absolute configuration isolated compound have established by X-ray structural analysis be (22E, 24R)-24-methylcholesta-5, 22-dien-3beta-ol. reported cytotoxicity great similarity with cocrystallized ligand aromatase enzyme inspired us run molecular docking studies against that protein. Ergosta-5, occupied target protein binding mode almost same as affinity −33.55 kcal/mol, which was better than (−22.61 kcal/mol). This result encouraged conduct silico ADMET toxicity 6 models, results expected likeness drug. conclusion, identified analysis, activities enzyme.