Jusanin, a New Flavonoid from Artemisia commutata with an In Silico Inhibitory Potential against the SARS-CoV-2 Main Protease
Suleimen Y.M. Jose R.A. Suleimen R.N. Arenz C. Ishmuratova M.Y. Toppet S. Dehaen W. Alsfouk B.A. Elkaeed E.B. Eissa I.H. Metwaly A.M.
March-1 2022MDPI
Molecules
2022#27Issue 5
A new flavonoid, Jusanin, (1) has been isolated from the aerial parts of Artemisia commutata. The chemical structure of Jusanin has been elucidated using 1D, 2D NMR, and HR-Ms spectroscopic methods to be 5,2′,4′-trihydroxy-6,7,5′-trimethoxyflavone. Being new in nature, the inhibition potential of 1 has been estimated against SARS-CoV-2 using different in silico techniques. Firstly, molecular similarity and fingerprint studies have been conducted for Jusanin against co-crystallized ligands of eight different SARS-CoV-2 essential proteins. The studies indicated the similarity between 1 and X77, the co-crystallized ligand SARS-CoV-2 main protease (PDB ID: 6W63). To confirm the obtained results, a DFT study was carried out and indicated the similarity of (total energy, HOMO, LUMO, gap energy, and dipole moment) between 1 and X77. Accordingly, molecular docking studies of 1 against the target enzyme have been achieved and showed that 1 bonded correctly in the protein’s active site with a binding energy of –19.54 Kcal/mol. Additionally, in silico ADMET in addition to the toxicity evaluation of Jusanin against seven models have been preceded and indicated the general safety and the likeness of Jusanin to be a drug. Finally, molecular dynamics simulation studies were applied to investigate the dynamic behavior of the Mpro-Jusanin complex and confirmed the correct binding at 100 ns. In addition to 1, three other metabolites have been isolated and identified to be capillartemisin A (2), methyl-3-[S-hydroxyprenyl]-cumarate (3), and β-sitosterol (4).
ADMET , Artemisia commutata , COVID-19 main protease , DFT , Jusanin , Molecular docking , Molecular dynamic simulations , Molecular similarity , New flavonoid , Toxicity
Text of the article Перейти на текст статьи
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, L.N. Gumilyov Eurasian National University, Nur-Sultan, 010010, Kazakhstan
Institut für Chemie der Humboldt-Universität zu, Berlin, D-12489, Germany
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, Al-Azhar University, Cairo, 11884, Egypt
Pharmacognosy and Medicinal Plants Department, Al-Azhar University, Cairo, 11884, Egypt
Biopharmaceutical Products 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
Institut für Chemie der Humboldt-Universität zu
Department of Botany
Department of Pharmaceutical Sciences
Department of Pharmaceutical Sciences
Pharmaceutical Medicinal Chemistry & Drug Design Department
Pharmacognosy and Medicinal Plants Department
Biopharmaceutical Products Research Department
10 лет помогаем публиковать статьи Международный издатель
Книга Публикация научной статьи Волощук 2026 Book Publication of a scientific article 2026