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Abstract
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 Gyromitra esculenta, a phytochemical study has been preceded and resulted in the isolation of the steroid, ergosta-5, 22-dien-3β-ol (brassicasterol), from its methanol extract. The complete identification and absolute configuration of the isolated compound have been established by X-ray structural analysis to be (22E, 24R)-24-methylcholesta-5, 22-dien-3beta-ol. The reported cytotoxicity and the great structural similarity of the isolated compound with the cocrystallized ligand of the aromatase enzyme inspired us to run molecular docking studies against that protein. Ergosta-5, 22-dien-3β-ol occupied the target protein with a binding mode almost the same as the cocrystallized ligand and a binding affinity of −33.55 kcal/mol, which was better than that of the cocrystallized ligand (−22.61 kcal/mol). This promising result encouraged us to conduct in silico ADMET and toxicity studies of ergosta-5, 22-dien-3β-ol against 6 models, and the results expected the likeness of the isolated compound to be a drug. In conclusion, ergosta-5, 22-dien-3β-ol has been isolated from Gyromitra esculenta, identified by X-ray structural analysis, and exhibited promising in silico activities against aromatase enzyme.
Highlights
Natural products are the key source that humankind relied on to treat diseases and maintain good health [1, 2]. e effective secondary metabolites that are responsible for natural products’ activity could be derived from plants [3, 4] or marines [5, 6]
Gyromitra esculenta is a fungus that belongs to the genus Gyromitra which is widely distributed across Europe and North America
In order to confirm the absolute configuration of 1, the crystal structure of its crystalline hydrate was investigated by X-ray diffraction analysis
Summary
Natural products are the key source that humankind relied on to treat diseases and maintain good health [1, 2]. e effective secondary metabolites that are responsible for natural products’ activity could be derived from plants [3, 4] or marines [5, 6]. Gyromitra esculenta is a fungus that belongs to the genus Gyromitra which is widely distributed across Europe and North America. It normally fruits in spring and early summer in sandy soils under the coniferous trees. Compound 1 (brassicasterol) has been isolated before from several plant sources such as the steam distillate of rapeseed oil [40] and Brassica juncea seeds [41]. It was found in algae [42] and marine organisms [43]. We discuss the isolation, crystal structure, and molecular docking of ergosta-5, 22-dien-3β-ol against the aromatase enzyme
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