{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,18]],"date-time":"2026-08-18T04:57:48Z","timestamp":1787029068100,"version":"build-2736575974"},"reference-count":93,"publisher":"MDPI AG","issue":"5","license":[{"start":{"date-parts":[[2022,3,1]],"date-time":"2022-03-01T00:00:00Z","timestamp":1646092800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Science Committee of the Ministry of Education and Science of the Republic of Kazakhstan","award":["OR11465530"],"award-info":[{"award-number":["OR11465530"]}]},{"name":"Science Committee of the Ministry of Education and Science of the Republic of Kazakhstan","award":["AP08051842"],"award-info":[{"award-number":["AP08051842"]}]},{"DOI":"10.13039\/501100004242","name":"Princess Nourah bint Abdulrahman University","doi-asserted-by":"publisher","award":["PNURSP2022R142"],"award-info":[{"award-number":["PNURSP2022R142"]}],"id":[{"id":"10.13039\/501100004242","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>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\u2032,4\u2032-trihydroxy-6,7,5\u2032-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\u2019s active site with a binding energy of \u221219.54 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 \u0441apillartemisin A (2), methyl-3-[S-hydroxyprenyl]-cumarate (3), and \u03b2-sitosterol (4).<\/jats:p>","DOI":"10.3390\/molecules27051636","type":"journal-article","created":{"date-parts":[[2022,3,1]],"date-time":"2022-03-01T21:25:14Z","timestamp":1646169914000},"page":"1636","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":24,"title":["Jusanin, a New Flavonoid from Artemisia commutata with an In Silico Inhibitory Potential against the SARS-CoV-2 Main Protease"],"prefix":"10.3390","volume":"27","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-5959-4013","authenticated-orcid":false,"given":"Yerlan M.","family":"Suleimen","sequence":"first","affiliation":[{"name":"The International Centre for Interdisciplinary Solutions on Antibiotics and Secondary Metabolites, Republican Collection of Microorganisms, Nur-Sultan 010000, Kazakhstan"},{"name":"The Laboratory of Engineering Profile of NMR Spectroscopy, Sh. Ualikhanov Kokshetau University, Kokshetau 020000, Kazakhstan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Rani A.","family":"Jose","sequence":"additional","affiliation":[{"name":"Molecular Design & Synthesis, Department of Chemistry, Catholic University of Leuven, B-3001 Leuven, Belgium"},{"name":"Department of Chemistry, St. Dominic\u2019s College, Mahatma Gandhi University, Kanjirappally 686512, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Raigul N.","family":"Suleimen","sequence":"additional","affiliation":[{"name":"Department of Technical Physics, Faculty of Physics and Technology, L.N. Gumilyov Eurasian National University, Nur-Sultan 010010, Kazakhstan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7613-9437","authenticated-orcid":false,"given":"Christoph","family":"Arenz","sequence":"additional","affiliation":[{"name":"Institut f\u00fcr Chemie der Humboldt-Universit\u00e4t zu, D-12489 Berlin, Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1735-8290","authenticated-orcid":false,"given":"Margarita Y.","family":"Ishmuratova","sequence":"additional","affiliation":[{"name":"Department of Botany, E.A. Buketov Karaganda University, Karaganda 100024, Kazakhstan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Suzanne","family":"Toppet","sequence":"additional","affiliation":[{"name":"Molecular Design & Synthesis, Department of Chemistry, Catholic University of Leuven, B-3001 Leuven, Belgium"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9597-0629","authenticated-orcid":false,"given":"Wim","family":"Dehaen","sequence":"additional","affiliation":[{"name":"Molecular Design & Synthesis, Department of Chemistry, Catholic University of Leuven, B-3001 Leuven, Belgium"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6489-6035","authenticated-orcid":false,"given":"Bshra A.","family":"Alsfouk","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Sciences, College of Pharmacy, Princess Nourah bint Abdulrahman University, P.O. Box 84428, Riyadh 11671, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2546-8035","authenticated-orcid":false,"given":"Eslam B.","family":"Elkaeed","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Sciences, College of Pharmacy, AlMaarefa University, Riyadh 13713, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6955-2263","authenticated-orcid":false,"given":"Ibrahim H.","family":"Eissa","sequence":"additional","affiliation":[{"name":"Pharmaceutical Medicinal Chemistry & Drug Design Department, Faculty of Pharmacy (Boys), Al-Azhar University, Cairo 11884, Egypt"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8566-1980","authenticated-orcid":false,"given":"Ahmed M.","family":"Metwaly","sequence":"additional","affiliation":[{"name":"Pharmacognosy and Medicinal Plants Department, Faculty of Pharmacy (Boys), Al-Azhar University, Cairo 11884, Egypt"},{"name":"Biopharmaceutical Products Research Department, Genetic Engineering and Biotechnology Research Institute, City of Scientific Research and Technological Applications, Alexandria 21934, Egypt"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2022,3,1]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"5823","DOI":"10.1016\/j.sjbs.2021.06.044","article-title":"Traditional ancient Egyptian medicine: A review","volume":"28","author":"Metwaly","year":"2021","journal-title":"Saudi J. 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