Isolation, Crystal Structure, and in Silico Aromatase Inhibition Activity of Ergosta-5, 22-dien-3 β -ol from the Fungus Gyromitra esculenta
Suleimen Y.M. Metwaly A.M. Mostafa A.E. Elkaeed E.B. Liu H.-W. Basnet B.B. Suleimen R.N. Ishmuratova M.Y. Turdybekov K.M. Van Heсke K.
2021Hindawi Limited
Journal of Chemistry
2021#2021
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.
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Sh. UalikhanovKokshetau University, Kokshetau, Kazakhstan
Republican Collection of Microorganisms, Nur-Sultan, Kazakhstan
Pharmacognosy and Medicinal Plants Department, Faculty of Pharmacy, Al-Azhar University, Cairo, Egypt
Department of Pharmaceutical Sciences, College of Pharmacy, AlMaarefa University, Ad Diriyah, Riyadh, 13713, Saudi Arabia
State Key Laboratory of Mycology, Institute of Microbiology, Chinese Academy of Sciences, Beijing, 100101, China
Faculty of Sciences, Nepal Academy of Science and Technology, Khumaltar, Nepal
L.N. Gumilyov Eurasian National University, Nur-Sultan, Kazakhstan
E. A. Buketov Karagandy University, Karaganda, Kazakhstan
Department of Physics of Academician E.A. Buketov Karaganda University, Karaganda, 100028, Kazakhstan
XStruct, Department of Chemistry, Ghent University, Ghent, B-9000, Belgium
Sh. UalikhanovKokshetau University
Republican Collection of Microorganisms
Pharmacognosy and Medicinal Plants Department
Department of Pharmaceutical Sciences
State Key Laboratory of Mycology
Faculty of Sciences
L.N. Gumilyov Eurasian National University
E. A. Buketov Karagandy University
Department of Physics of Academician E.A. Buketov Karaganda University
XStruct
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