{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,26]],"date-time":"2026-08-26T22:17:40Z","timestamp":1787782660428,"version":"build-2784847793"},"reference-count":46,"publisher":"Wiley","issue":"10","license":[{"start":{"date-parts":[[2026,5,22]],"date-time":"2026-05-22T00:00:00Z","timestamp":1779408000000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0\/"},{"start":{"date-parts":[[2026,5,22]],"date-time":"2026-05-22T00:00:00Z","timestamp":1779408000000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/doi.wiley.com\/10.1002\/tdm_license_1.1"}],"funder":[{"DOI":"10.13039\/501100007161","name":"SIP, IPN","doi-asserted-by":"publisher","award":["Grant 20250835"],"award-info":[{"award-number":["Grant 20250835"]}],"id":[{"id":"10.13039\/501100007161","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["chemistry-europe.onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["ChemMedChem"],"published-print":{"date-parts":[[2026,5,27]]},"abstract":"<jats:p>\n                    Coronavirus disease (COVID\u201019) remains a global health concern due to its high mortality and morbidity. In this study, we combined ligand\u2010based pharmacophore modeling (LBPM) with structure\u2010based virtual screening (SBVS) to identify novel inhibitors targeting the SARS\u2010CoV\u20102 spike protein. Ligands from the MolPort database were screened via docking and molecular dynamics simulations at the receptor\u2010binding domain (RBD). Four compounds showed promising docking scores (\u20138.7 to \u20136.4 kcal\/mol) and dynamic stability (root mean square deviation\u2009&lt;\u20095 \u00c5). In vitro assays confirmed that compounds\n                    <jats:bold>C3<\/jats:bold>\n                    (IC\n                    <jats:sub>50<\/jats:sub>\n                    \u2009=\u20090.03 \u00b5M) and\n                    <jats:bold>C4<\/jats:bold>\n                    (IC\n                    <jats:sub>50<\/jats:sub>\n                    \u2009=\u200910.4 \u00b5M) effectively inhibited spike\u2013ACE2 binding with low cytotoxicity (CC\n                    <jats:sub>50<\/jats:sub>\n                    \u2009&gt;\u2009100 \u00b5M). These findings show the efficacy of the LBPM technique and highlight 1H\u2010pyrazol\u20105\u2010ol derivatives as potential building blocks for developing new antiviral agents against SARS\u2010CoV\u20102.\n                  <\/jats:p>","DOI":"10.1002\/cmdc.70311","type":"journal-article","created":{"date-parts":[[2026,5,23]],"date-time":"2026-05-23T03:37:57Z","timestamp":1779507477000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Ligand\u2010Based Pharmacophore Modeling and Structure\u2010Based Virtual Screening for Identifying Potential Therapeutic Agents Targeting the SARS\u2010CoV\u20102 Spike Protein\u2010ACE2 Receptor Interaction"],"prefix":"10.1002","volume":"21","author":[{"given":"Timoteo","family":"Delgado\u2010Maldonado","sequence":"first","affiliation":[{"name":"Laboratorio de Biotecnolog\u00eda Farmac\u00e9utica Centro de Biotecnolog\u00eda Gen\u00f3mica Instituto Polit\u00e9cnico Nacional  Reynosa 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Ju\u00e1rez\u201d de Oaxaca  Oaxaca M\u00e9xico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Eyra","family":"Ortiz\u2010P\u00e9rez","sequence":"additional","affiliation":[{"name":"Laboratorio de Biotecnolog\u00eda Farmac\u00e9utica Centro de Biotecnolog\u00eda Gen\u00f3mica Instituto Polit\u00e9cnico Nacional  Reynosa M\u00e9xico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9842-4167","authenticated-orcid":false,"given":"Gildardo","family":"Rivera","sequence":"additional","affiliation":[{"name":"Laboratorio de Biotecnolog\u00eda Farmac\u00e9utica Centro de Biotecnolog\u00eda Gen\u00f3mica Instituto Polit\u00e9cnico Nacional  Reynosa 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