{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,13]],"date-time":"2026-05-13T14:09:19Z","timestamp":1778681359070,"version":"3.51.4"},"reference-count":82,"publisher":"Wiley","issue":"5","license":[{"start":{"date-parts":[[2024,11,26]],"date-time":"2024-11-26T00:00:00Z","timestamp":1732579200000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"},{"start":{"date-parts":[[2024,11,26]],"date-time":"2024-11-26T00:00:00Z","timestamp":1732579200000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/doi.wiley.com\/10.1002\/tdm_license_1.1"}],"content-domain":{"domain":["chemistry-europe.onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["ChemistryOpen"],"published-print":{"date-parts":[[2025,5]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>\n                    The major threat to public health due to the outbreak of severe acute respiratory syndrome coronavirus\u20102 (SARS\u2010CoV\u20102) infection has been recognised as a global issue. The increase in morbidity is primarily due to the lack of SARS\u2010CoV\u20102 specific drugs. One of the major strategies to combat this threat is to deactivate the enzymes responsible for the replication of corona virus. To this end, 3\u2010arylidene\/3\u2010hydroxycoumarin induced deactivation of 3\u2010chymotrypsin like protease (3CLpro) enzyme, which takes the pivotal role in the replication and maturation, was investigated. For ready availability of the compounds for the above investigation, we have developed a user\u2010friendly protocol for the synthesis 3\u2010hydroxycoumarin derivatives from cheap and readily available starting materials in two steps; i) Bronsted acid catalysed Friedel\u2010Crafts alkylation of phenols with Morita\u2010Baylis\u2010Hillman adducts followed by intramolecular lactonization to trans\u20103\u2010arylidenechroman\u20102\u2010ones in one\u2010pot and ii) ozonolysis in reasonably good yields. Pharmacokinetic assessments of coumarin derivatives revealed drug\u2010like characteristics with moderate or low toxicity values. Notably, these hydroxycoumarins exhibited enhanced binding affinity against the 3CL protease of SARS\u2010CoV\u20102, fitting well into the binding pocket akin to the previously studied inhibitor N3. Furthermore, a molecular dynamics study elucidated the dynamic behaviour of these small molecules when bound to the protein, showcasing intriguing complexities within the active site. Despite backbone variations and residual fluctuations, compounds\n                    <jats:bold>3\u2009d\u2013f<\/jats:bold>\n                    and\n                    <jats:bold>6\u2009a<\/jats:bold>\n                    exhibited a consistent behaviour, instilling confidence in the therapeutic potential of these coumarins for combating SARS\u2010CoV\u20102.\n                  <\/jats:p>","DOI":"10.1002\/open.202400319","type":"journal-article","created":{"date-parts":[[2024,11,27]],"date-time":"2024-11-27T00:56:48Z","timestamp":1732669008000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":2,"title":["A Facile Synthesis of 3\u2010Substituted Coumarins and Investigation of Their 3CLpro Inhibition Activity Against SARS\u2010CoV\u20102"],"prefix":"10.1002","volume":"14","author":[{"given":"Manoj K.","family":"Choudhary","sequence":"first","affiliation":[{"name":"Bio-Organic Division Bhabha Atomic Research Centre  Mumbai 400085 India"},{"name":"Homi Bhabha National Institute, Anushakti Nagar  Mumbai 400094 India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Khalid","family":"Ansari","sequence":"additional","affiliation":[{"name":"Department of Physics Indian Institute of Technology  Roorkee 247667 India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Vivek","family":"Junghare","sequence":"additional","affiliation":[{"name":"Department of Biosciences and Bioengineering Centre for Nanotechnology Indian Institute of Technology  Roorkee 247667 India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Sandip K.","family":"Nayak","sequence":"additional","affiliation":[{"name":"Bio-Organic Division Bhabha Atomic Research Centre  Mumbai 400085 India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3074-1534","authenticated-orcid":false,"given":"Saugata","family":"Hazra","sequence":"additional","affiliation":[{"name":"Department of Biosciences and Bioengineering Centre for Nanotechnology Indian Institute of Technology  Roorkee 247667 India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5970-1184","authenticated-orcid":false,"given":"Soumyaditya","family":"Mula","sequence":"additional","affiliation":[{"name":"Bio-Organic Division Bhabha Atomic Research Centre  Mumbai 400085 India"},{"name":"Homi Bhabha National Institute, Anushakti Nagar  Mumbai 400094 India"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2024,11,26]]},"reference":[{"key":"e_1_2_7_1_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ejphar.2020.173759"},{"key":"e_1_2_7_2_1","first-page":"1049","volume":"15","author":"Gasmi A.","year":"2022","journal-title":"Pharm."},{"key":"e_1_2_7_3_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.fbio.2021.100891"},{"key":"e_1_2_7_4_1","doi-asserted-by":"publisher","DOI":"10.3390\/ijms222011069"},{"key":"e_1_2_7_5_1","doi-asserted-by":"publisher","DOI":"10.2174\/1381612827666210705160130"},{"key":"e_1_2_7_6_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.biopha.2023.115704"},{"key":"e_1_2_7_7_1","doi-asserted-by":"publisher","DOI":"10.3389\/fpls.2020.601335"},{"key":"e_1_2_7_8_1","doi-asserted-by":"crossref","first-page":"1117","DOI":"10.1002\/cmdc.201600182","volume":"11","author":"Daina A.","year":"2016","journal-title":"ChemMedChem"},{"key":"e_1_2_7_8_2","doi-asserted-by":"crossref","first-page":"9046","DOI":"10.1021\/jf061679e","volume":"54","author":"Rathee J. 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