Isolation and In Silico SARS-CoV-2 Main Protease Inhibition Potential of Jusan Coumarin, a New Dicoumarin from Artemisia glauca
Suleimen Y.M. Jose R.A. Suleimen R.N. Ishmuratova M.Y. Toppet S. Dehaen W. Alsfouk A.A. Elkaeed E.B. Eissa I.H. Metwaly A.M.
April-1 2022MDPI
Molecules
2022#27Issue 7
A new dicoumarin, jusan coumarin, (1), has been isolated from Artemisia glauca aerial parts. The chemical structure of jusan coumarin was estimated, by 1D, 2D NMR as well as HR-Ms spectroscopic methods, to be 7-hydroxy-6-methoxy-3-[(2-oxo-2H-chromen-6-yl)oxy]-2H-chromen-2-one. As the first time to be introduced in nature, its potential against SARS-CoV-2 has been estimated using various in silico methods. Molecular similarity and fingerprints experiments have been utilized for 1 against nine co-crystallized ligands of COVID-19 vital proteins. The results declared a great similarity between Jusan Coumarin and X77, the ligand of COVID-19 main protease (PDB ID: 6W63), Mpro . To authenticate the obtained outputs, a DFT experiment was achieved to confirm the similarity of X77 and 1. Consequently, 1 was docked against Mpro . The results clarified that 1 bonded in a correct way inside Mpro active site, with a binding energy of −18.45 kcal/mol. Furthermore, the ADMET and toxicity profiles of 1 were evaluated and showed the safety of 1 and its likeness to be a drug. Finally, to confirm the binding and understand the thermodynamic characters between 1 and Mpro, several molecular dynamics (MD) simulations studies have been administered. Additionally, the known coumarin derivative, 7-isopentenyloxycoumarin (2), has been isolated as well as β-sitosterol (3).
ADMET , Artemisia glauca , COVID-19 main protease , DFT , jusan coumarin , molecular dynamics , molecular similarity , new dicoumarin , structure fingerprint , toxicity
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The International Centre for Interdisciplinary Solutions on Antibiotics and Secondary Metabolites, Republican Collection of Microorganisms, Nur-Sultan, 010000, Kazakhstan
The Laboratory of Engineering Profile of NMR Spectroscopy, Sh. Ualikhanov Kokshetau University, Kokshetau, 020000, Kazakhstan
Molecular Design & Synthesis, Department of Chemistry, Catholic University of Leuven, Leuven, B-3001, Belgium
Department of Chemistry, St. Dominic’s College, Mahatma Gandhi University, Kanjirappally, 686512, India
Department of Technical Physics, Faculty of Physics and Technology, L.N. Gumilyov, Eurasian National University, Nur-Sultan, 010010, Kazakhstan
Department of Botany, E.A. Buketov Karaganda University, Karaganda, 100024, Kazakhstan
Department of Pharmaceutical Sciences, College of Pharmacy, Princess Nourah bint Abdulrahman University, P.O. Box 84428, Riyadh, 11671, Saudi Arabia
Department of Pharmaceutical Sciences, College of Pharmacy, AlMaarefa University, Riyadh, 13713, Saudi Arabia
Pharmaceutical Medicinal Chemistry & Drug Design Department, Faculty of Pharmacy (Boys), Al-Azhar University, Cairo, 11884, Egypt
Pharmacognosy and Medicinal Plants Department, Faculty of Pharmacy (Boys), Al-Azhar University, Cairo, 11884, Egypt
Biopharmaceutical Product Research Department, Genetic Engineering and Biotechnology Research Institute, City of Scientific Research and Technological Applications, Alexandria, 21934, Egypt
The International Centre for Interdisciplinary Solutions on Antibiotics and Secondary Metabolites
The Laboratory of Engineering Profile of NMR Spectroscopy
Molecular Design & Synthesis
Department of Chemistry
Department of Technical Physics
Department of Botany
Department of Pharmaceutical Sciences
Department of Pharmaceutical Sciences
Pharmaceutical Medicinal Chemistry & Drug Design Department
Pharmacognosy and Medicinal Plants Department
Biopharmaceutical Product Research Department
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