{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,9]],"date-time":"2026-10-09T17:54:07Z","timestamp":1791568447687,"version":"4.3.4"},"reference-count":52,"publisher":"Walter de Gruyter GmbH","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>\n                    A new series of thiazole-based carboxamide derivatives (\n                    <jats:bold>5\u201312<\/jats:bold>\n                    ) was designed, synthesized with structural elucidation performed using standard spectroscopic techniques including NMR and HRMS. The synthesized compounds were evaluated for their inhibitory activity against SARS-CoV-2\u00a0papain-like protease (PL\n                    <jats:sup>pro<\/jats:sup>\n                    ) and compared with the reference inhibitor\n                    <jats:bold>GRL0617<\/jats:bold>\n                    (IC\n                    <jats:sub>50<\/jats:sub>\n                    \u00a0=\u00a02.73\u00a0\u00b1\u00a02.20\u202f\u00b5M). Among the tested compounds, compounds\n                    <jats:bold>(8)<\/jats:bold>\n                    (IC\n                    <jats:sub>50<\/jats:sub>\n                    \u00a0=\u00a01.94\u00a0\u00b1\u00a01.50\u202f\u00b5M) and\n                    <jats:bold>(6)<\/jats:bold>\n                    (IC\n                    <jats:sub>50<\/jats:sub>\n                    \u00a0=\u00a02.53\u00a0\u00b1\u00a01.90\u202f\u00b5M) exhibited the most potent inhibitory activity, outperforming or matching the reference inhibitor, while the remaining compounds showed moderate to good PLpro inhibition. Structure\u2013activity relationship analysis was supported by molecular docking studies, which demonstrated that compound 8 possessed the strongest binding affinity (\u22127.875\u202fkcal\/mol), forming key hydrogen bonds with Gly163 and Gly271. Compound\n                    <jats:bold>(6)<\/jats:bold>\n                    also showed favorable binding (\u22127.426\u202fkcal\/mol), establishing similar hydrogen bonding interactions together with additional hydrophobic contacts within the active site. Density functional theory (DFT) calculations provided insights into the electronic properties underlying molecular reactivity and stability, whereas\n                    <jats:italic>in silico<\/jats:italic>\n                    ADME analysis predicted favorable pharmacokinetic characteristics and drug-likeness. Collectively, these experimental and computational findings identify thiazole-based carboxamide derivatives, particularly compounds\n                    <jats:bold>(8)<\/jats:bold>\n                    and\n                    <jats:bold>(6)<\/jats:bold>\n                    , as promising candidates for the development of potent SARS-CoV-2 PL\n                    <jats:sup>pro<\/jats:sup>\n                    inhibitors.\n                  <\/jats:p>","DOI":"10.1515\/znc-2026-0126","type":"journal-article","created":{"date-parts":[[2026,10,9]],"date-time":"2026-10-09T17:21:51Z","timestamp":1791566511000},"source":"Crossref","is-referenced-by-count":0,"title":["Integrating\n                    <i>in\u00a0vitro<\/i>\n                    and\n                    <i>in silico<\/i>\n                    correlation of thiazole-based carboxamide derivatives as promising SARS-CoV-2\u00a0papain-like protease inhibitors: a versatile approach for COVID-19 therapy"],"prefix":"10.1515","author":[{"given":"Imran","family":"Khan","sequence":"first","affiliation":[{"name":"Department of Chemistry , Hazara University , Mansehra 21120 , Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0008-9494-3611","authenticated-orcid":false,"given":"Rafaqat","family":"Hussain","sequence":"additional","affiliation":[{"name":"College of Biology , Hunan University Changsha , Hunan 810042 , China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hina","family":"Sarfraz","sequence":"additional","affiliation":[{"name":"Department of Chemistry , Quaid-i-Azam University Islamabad , 45320 , Islamabad , Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Umair","family":"Khurshid","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Chemistry, Faculty of Pharmacy , The Islamia University of Bahawalpur , Bahawalpur , Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yousuf Rehman","family":"Buzdar","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Chemistry, Faculty of Pharmacy , The Islamia University of Bahawalpur , Bahawalpur , Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sumaira","family":"Naz","sequence":"additional","affiliation":[{"name":"Department of Biochemistry , University of Malakand Chakdara , 18800 , Dir Lower , Khyber Pakhtunkhwa , Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ammena Y.","family":"Binsaleh","sequence":"additional","affiliation":[{"name":"Department of Pharmacy Practice, College of Pharmacy , Princess Nourah bint Abdulrahman University , P.O. Box\u00a084428 , Riyadh 11671 , Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Nawal","family":"Al-Hoshani","sequence":"additional","affiliation":[{"name":"Department of Biology, College of Science , Princess Nourah bint Abdulrahman University , P.O. Box\u00a084428 , Riyadh 11671 , Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Huda A.","family":"Alqahtani","sequence":"additional","affiliation":[{"name":"Department of Zoology, College of Science , King Saud University , Riyadh 11495 , Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Rasha","family":"Alonaizan","sequence":"additional","affiliation":[{"name":"Faculty of Science , King Saud University , P.O. Box\u00a02455 , Riyadh 11451 , Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ilham M.","family":"Alshiraihi","sequence":"additional","affiliation":[{"name":"Department of Biology , University of Tabuk , 71491 , Tabuk , Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"374","published-online":{"date-parts":[[2026,10,12]]},"reference":[{"key":"2026100917214699176_j_znc-2026-0126_ref_001","doi-asserted-by":"crossref","unstructured":"Hu, B, Guo, H, Zhou, P, Shi, Z. Characteristics of SARS-CoV-2 and COVID-19. Nat Rev Microbiol 2021;19:141\u201354. https:\/\/doi.org\/10.1038\/s41579-020-00459-7.","DOI":"10.1038\/s41579-020-00459-7"},{"key":"2026100917214699176_j_znc-2026-0126_ref_002","doi-asserted-by":"crossref","unstructured":"Joyce, R, Hu, V, Wang, J. 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