{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,1]],"date-time":"2026-06-01T14:00:58Z","timestamp":1780322458384,"version":"3.54.1"},"reference-count":84,"publisher":"MDPI AG","issue":"4","license":[{"start":{"date-parts":[[2022,2,11]],"date-time":"2022-02-11T00:00:00Z","timestamp":1644537600000},"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"]}]},{"name":"Princess Nourah bint Abdulrahman University Researchers Supporting","award":["PNURSP2022R116"],"award-info":[{"award-number":["PNURSP2022R116"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>Two rare 2-phenoxychromone derivatives, 6-demethoxy-4`-O-capillarsine (1) and tenuflorin C (2), were isolated from the areal parts of Artemisia commutata and A. glauca, respectively, for the first time. Being rare in nature, the inhibition potentialities of 1 and 2 against SARS-CoV-2 was investigated using multistage in silico techniques. At first, molecular similarity and fingerprint studies were conducted for 1 and 2 against co-crystallized ligands of eight different COVID-19 enzymes. The carried-out studies indicated the similarity of 1 and 2 with TTT, the co-crystallized ligand of COVID-19 Papain-Like Protease (PLP), (PDB ID: 3E9S). Therefore, molecular docking studies of 1 and 2 against the PLP were carried out and revealed correct binding inside the active site exhibiting binding energies of \u221218.86 and \u221218.37 Kcal\/mol, respectively. Further, in silico ADMET in addition to toxicity evaluation of 1 and 2 against seven models indicated the general safety and the likeness of 1 and 2 to be drugs. Lastly, to authenticate the binding and to investigate the thermodynamic characters, molecular dynamics (MD) simulation studies were conducted on 1 and PLP.<\/jats:p>","DOI":"10.3390\/molecules27041216","type":"journal-article","created":{"date-parts":[[2022,2,13]],"date-time":"2022-02-13T20:34:45Z","timestamp":1644784485000},"page":"1216","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":28,"title":["Isolation and In Silico Anti-SARS-CoV-2 Papain-Like Protease Potentialities of Two Rare 2-Phenoxychromone Derivatives from Artemisia spp."],"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 Heverlee, Belgium"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Raigul N.","family":"Suleimen","sequence":"additional","affiliation":[{"name":"Department of Natural Science, Faculty of Technical Physics, 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 Berlin, D-12489 Berlin, Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1735-8290","authenticated-orcid":false,"given":"Margarita","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 Heverlee, 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 Heverlee, Belgium"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4497-5013","authenticated-orcid":false,"given":"Aisha 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, Ad Diriyah, 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 (SRTA-City), Alexandria 21934, Egypt"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2022,2,11]]},"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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