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.

中文翻译：

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来自真菌 Gyromitra esculenta 的 Ergosta-5, 22-dien-3β-ol 的分离、晶体结构和硅内芳香酶抑制活性

麦角甾醇衍生物表现出丰富的有前途的生物活性。真菌Gyromitra esculenta广泛分布于欧洲和北美。为了检查Gyromitra esculenta的化学性质，进行了一项植物化学研究并分离出了类固醇 ergosta-5, 22-dien-3 β-ol（芸苔甾醇），来自其甲醇提取物。已通过 X 射线结构分析确定分离化合物的完整鉴定和绝对构型为 (22E, 24R)-24-methylcholesta-5, 22-dien-3beta-ol。所报道的细胞毒性和分离的化合物与芳香酶的共结晶配体的巨大结构相似性激发了我们对该蛋白质进行分子对接研究。Ergosta-5, 22-dien-3 β -ol以与共结晶配体几乎相同的结合模式占据靶蛋白，结合亲和力为-33.55 kcal/mol，优于共结晶配体（-22.61千卡/摩尔）。这一令人鼓舞的结果鼓励我们对ergosta-5、22-dien-3进行计算机ADMET 和毒性研究β- ol 对 6 个模型，结果预期分离的化合物与药物相似。总之，ergosta-5, 22-dien-3 β -ol已从Gyromitra esculenta 中分离出来，通过 X 射线结构分析进行鉴定，并在计算机上显示出对芳香酶的有希望的活性。