Isolation and in Silico Anti-COVID-19 Main Protease (Mpro) Activities of Flavonoids and a Sesquiterpene Lactone from Artemisia sublessingiana
Jalmakhanbetova R.I. Suleimen Y.M. Oyama M. Elkaeed E.B. Eissa I.H. Suleimen R.N. Metwaly A.M. Ishmuratova M.Y.
2021Hindawi Limited
Journal of Chemistry
2021#2021
The emergence of the COVID-19 pandemic declared the huge need of humanity for new and effective antiviral drugs. The reported antimicrobial activities of Artemisia sublessingiana encouraged us to investigate the ethanol extract of its aerial parts which led to the isolation of six flavonoids and a sesquiterpenoid. The structures of the isolated compounds were elucidated by EI-MS, 1D, and 2D NMR spectroscopic methods to be (1) eupatilin, (2) 3′,4′-dimethoxyluteolin, (3) 5,7,3′-trihydroxy-6,4′,5′-trimethoxyflavone, (4) hispidulin, (5) apigenin, (6) velutin, and (7) sesquiterpene lactone 8α,14-dihydroxy-11,13-dihydromelampolide. The isolated compounds were in silico examined against the COVID-19 main protease (Mpro) enzyme. Compounds 1-6 exhibited promising binding modes showing free energies ranging from -6.39 to -6.81 (kcal/mol). The best binding energy was for compound 2. The obtained results give hope of finding a treatment for the COVID-19 pandemic.
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Kazakh University of Technology and Business, Nur-Sultan, Kazakhstan
Laboratory of Engineering Profile of NMR Spectroscopy, Sh. Ualikhanov Kokshetau University, Kokshetau, Kazakhstan
Laboratory of Pharmacognosy, Gifu Pharmaceutical University, Gifu, Japan
Department of Pharmaceutical Sciences, College of Pharmacy, AlMaarefa University, Ad Diriyah, Riyadh, 13713, Saudi Arabia
Pharmaceutical Medicinal Chemistry and Drug Design Department, Faculty of Pharmacy (Boys), Al-Azhar University, Cairo, 11884, Egypt
L.N. Gumilyov Eurasian National University, Nur-Sultan, Kazakhstan
Pharmacognosy and Medicinal Plants Department, Faculty of Pharmacy (Boys), Al-Azhar University, Cairo, Egypt
Department of Botany, E.A. Buketov Karaganda State University, Karaganda, Kazakhstan
Kazakh University of Technology and Business
Laboratory of Engineering Profile of NMR Spectroscopy
Laboratory of Pharmacognosy
Department of Pharmaceutical Sciences
Pharmaceutical Medicinal Chemistry and Drug Design Department
L.N. Gumilyov Eurasian National University
Pharmacognosy and Medicinal Plants Department
Department of Botany
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