{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,26]],"date-time":"2026-08-26T19:28:19Z","timestamp":1787772499910,"version":"build-2784847793"},"reference-count":61,"publisher":"Wiley","issue":"16","license":[{"start":{"date-parts":[[2026,8,26]],"date-time":"2026-08-26T00:00:00Z","timestamp":1787702400000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0\/"},{"start":{"date-parts":[[2026,8,26]],"date-time":"2026-08-26T00:00:00Z","timestamp":1787702400000},"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":["ChemMedChem"],"published-print":{"date-parts":[[2026,8,27]]},"abstract":"<jats:p>\n                    Regardless of the massive global efforts to combat the virus causing SARS\u2010CoV\u20102 syndrome, the infection remains a substantial health challenge worldwide in the years following 2019. To this direction, targeting the main viral protease M\n                    <jats:sup>pro<\/jats:sup>\n                    has been proposed as a tractable and particularly promising approach toward developing effective and safe COVID\u201019 antivirals. By applying an integrated workflow combining a previously developed in silico consensus ranking protocol with two orthogonal in vitro methods, the NCI\/DTP repository is screened and the discovery of an original naphthol scaffold with M\n                    <jats:sup>pro<\/jats:sup>\n                    inhibitory properties is reported. The hit is characterized in terms of structure and binding thermodynamics by combining X\u2010ray crystallography and isothermal titration calorimetry where a binding affinity constant of 1.55\u2009\u03bcM is determined. The compound is further evaluated against virus\u2010infected cells, where an EC\n                    <jats:sub>50<\/jats:sub>\n                    value of 7.23\u2009\u03bcM and comparable toxicity with nirmatrelvir are measured. Chemical synthesis is additionally employed to facilitate optimal exploration of the structure\u2013activity relationship landscape regarding the new hit. By integrating computational, biophysical, and enzymatic methods, the suggested approach allows the combination of a structural hypothesis with functional evidence and shows its capacity toward identifying and rationally optimizing structurally original noncovalent M\n                    <jats:sup>pro<\/jats:sup>\n                    inhibitors.\n                  <\/jats:p>","DOI":"10.1002\/cmdc.70448","type":"journal-article","created":{"date-parts":[[2026,8,26]],"date-time":"2026-08-26T15:48:41Z","timestamp":1787759321000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Investigating the Binding Mode of a Naphthol\u2010Based Inhibitor Targeting SARS\u2010CoV\u20102 Main Protease"],"prefix":"10.1002","volume":"21","author":[{"ORCID":"https:\/\/orcid.org\/0009-0006-6260-4493","authenticated-orcid":false,"given":"Ifigeneia","family":"Akrani","sequence":"first","affiliation":[{"name":"Department of Pharmacy National and Kapodistrian University of Athens  Athens Greece"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Haifa","family":"El Kilani","sequence":"additional","affiliation":[{"name":"Institute of Molecular Medicine University of L\u00fcbeck  L\u00fcbeck Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4734-2249","authenticated-orcid":false,"given":"Franck","family":"Touret","sequence":"additional","affiliation":[{"name":"Unit\u00e9 des Virus \u00c9mergents (UVE: Aix\u2010Marseille Univ, Universit\u00e0 di Corsica, Institution IRD 190, Inserm 1207, RBA)  Marseille France"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sophia","family":"Kouvali","sequence":"additional","affiliation":[{"name":"Department of Pharmacy National and Kapodistrian University of Athens  Athens Greece"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Veronika","family":"Gourni","sequence":"additional","affiliation":[{"name":"Department of Pharmacy National and Kapodistrian University of Athens  Athens Greece"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Aggeliki","family":"Tsoka","sequence":"additional","affiliation":[{"name":"Department of Biology National and Kapodistrian University of Athens  Athens Greece"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Joulia K.","family":"Tsetis","sequence":"additional","affiliation":[{"name":"Uni\u2010Pharma S.A.  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