Isolation and in silico SARS-CoV-2 main protease inhibition potential of chrysoeriol from Chondrilla brevirostris Fisch. & C.A. Mey.
Выделение и in silico основной потенциал ингибирования протеазы SARS-CoV-2 хризоэриола из Chondrilla brevirostris Fisch. & C.A. Mey
Jalmakhanbetova R.I. Suleimen Y.M. Abe N. Oyama M. Metwaly A.M. Eissa I.H.A.-E. Ishmuratova M.Y. Ibatayev Z.A.
2022E.A.Buketov Karaganda State University Publish House
Bulletin of the Karaganda University Chemistry Series
2022#105Issue 178 - 85 pp.
The genus Chondrilla L. comprises 22 species on the CIS territory. 16 species of them grow in Kazakhstan. All species of the genus Chondrilla L. are rubber-bearing herbaceous plants that belong to the Asteraceae family. We picked Chondrilla brevirostris Fisch. & C.A. Mey. for the chemical study. It is a perennial herb that grows in desert steppes and forest meadows. The aboveground parts of Ch. brevirostris were extracted with ethanol at room temperature. Several fractions were obtained by separating ethanol extract on column chromatography. Rechromatography and preparative thin-layer chromatography were used to further study the obtained fractions and the isolation of flavonoids. As a result of preparative thin-layer chromatography, the flavonoid 5,7,4-trihydroxy-3-methoxyflavone (compound 1) was isolated. The chemical structure of 1 was established by spectroscopic data. Compound 1 was isolated for the first time from the species of Chondrilla. Compound 1 was subjected to a molecular docking study against COVID–19 main protease (Mpro) to investigate its expected activity against SARS-CoV-2. In this case, the substance showed a good binding mode with a free energy of –6.22 kcal/mol, while the binding energy of the co-crystallized ligand was –7.83 kcal/mol.
Asteraceae , Chondrilla brevirostris , column chromatography , extraction , flavonoid , isolation , molecular docking study , PTLC , spectroscopy , structure
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L.N. Gumilyov Eurasian National University, K. Munaitpasov street, 13, Nur-Sultan, Z01C0X0, Kazakhstan
International Centre for Interdisciplinary Solutions on Antibiotics and Secondary Metabolites, Republican Collection of Microorganisms, Valikhanov street, 13/1, Nur-Sultan, 010000, Kazakhstan
Head of the International Centre for Interdisciplinary Solutions on Antibiotics and Secondary Metabolites, Republican Collection of Microorganisms, Valikhanov street, 13/1, Nur-Sultan, 010000, Kazakhstan
Sh. Ualikhanov Kokshetau University, Kokshetau, 020000, Kazakhstan
Laboratory of Pharmacognosy, Gifu Pharmaceutical University, Gifu, Japan
the Laboratory of Pharmacognosy, Gifu Pharmaceutical University, Gifu, 501-1196, Japan
Pharmacognosy Department, Faculty of Pharmacy (Boys), Al-Azhar University, Cairo, Egypt
Pharmaceutical Medicinal Chemistry & Drug Design Department, Faculty of Pharmacy (Boys), Al-Azhar University, Cairo, Egypt
Botany Department, Karagandy University of the name of academician E.A. Buketov, Universitetskaya street, 28, Karaganda, 100024, Kazakhstan
the Department of Physics and Chemistry, S. Seifullin Kazakh Agricultural Technical University, Nur-Sultan, 010011, Kazakhstan
L.N. Gumilyov Eurasian National University
International Centre for Interdisciplinary Solutions on Antibiotics and Secondary Metabolites
Head of the International Centre for Interdisciplinary Solutions on Antibiotics and Secondary Metabolites
Sh. Ualikhanov Kokshetau University
Laboratory of Pharmacognosy
the Laboratory of Pharmacognosy
Pharmacognosy Department
Pharmaceutical Medicinal Chemistry & Drug Design Department
Botany Department
the Department of Physics and Chemistry
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