{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,27]],"date-time":"2026-09-27T17:42:54Z","timestamp":1790530974619,"version":"4.1.0"},"reference-count":38,"publisher":"Walter de Gruyter GmbH","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>\n                    The ongoing COVID-19 pandemic has presented enormous challenges to worldwide healthcare systems, and effective therapeutic strategies must accompany mass vaccination efforts. In this context, Mpro (the main protease of SARS-CoV-2) is arguably one of the most promising molecular targets for antiviral drug development because it is responsible for processing viral polyproteins and replicating the virus. In this study, a rational design approach was employed to develop a novel series of thiadiazole-based derivatives as potential Mpro inhibitors. A total of compounds (\n                    <jats:bold>5a\u2013f<\/jats:bold>\n                    ,\n                    <jats:bold>9a\u2013d<\/jats:bold>\n                    , and\n                    <jats:bold>12a\u2013j<\/jats:bold>\n                    ) were synthesized through three systematically organized synthetic schemes. Each stage of the design strategy incorporated progressive structural modifications to establish a clear structure activity relationship (SAR) and enhance inhibitory potency. The synthesized compounds were evaluated for their\n                    <jats:italic>in\u00a0vitro<\/jats:italic>\n                    inhibitory activity against SARS-CoV-2 Mpro. Some derivatives like\n                    <jats:bold>5b<\/jats:bold>\n                    (IC\n                    <jats:sub>50<\/jats:sub>\n                    \u00a0=\u00a044.63\u00a0\u00b1\u00a01.20\u202f\u00b5M),\n                    <jats:bold>12c<\/jats:bold>\n                    (IC\n                    <jats:sub>50<\/jats:sub>\n                    \u00a0=\u00a039.25\u00a0\u00b1\u00a01.60\u202f\u03bcM),\n                    <jats:bold>12a<\/jats:bold>\n                    (IC\n                    <jats:sub>50<\/jats:sub>\n                    \u00a0=\u00a041.93\u00a0\u00b1\u00a01.90\u202f\u03bcM), showed good inhibitory activity as compared to reference drug Nirmatrelvir (IC\n                    <jats:sub>50<\/jats:sub>\n                    \u00a0=\u00a058.4\u00a0\u00b1\u00a08.6\u202f\u03bcM). Molecular docking analysis supported the experimental data by confirming stable binding of the synthesized compounds within the Mpro active site through key hydrogen-bonding and hydrophobic interactions.\n                  <\/jats:p>","DOI":"10.1515\/znc-2026-0045","type":"journal-article","created":{"date-parts":[[2026,5,21]],"date-time":"2026-05-21T16:02:21Z","timestamp":1779379341000},"source":"Crossref","is-referenced-by-count":1,"title":["Structure activity relationship-guided scaffold hopping for identification of novel thiadiazole derivatives as potent SARS-CoV-2 Mpro inhibitors"],"prefix":"10.1515","author":[{"given":"Maher S.","family":"Alwethaynani","sequence":"first","affiliation":[{"name":"Department of Clinical Laboratory Sciences , College of Applied Medical Sciences, Shaqra University , Alquwayiyah , Riyadh , Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Khaled","family":"Alzhrani","sequence":"additional","affiliation":[{"name":"Department of Clinical Laboratory Sciences , College of Applied Medical Sciences, Jouf University , Sakaka , Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hina","family":"Sarfraz","sequence":"additional","affiliation":[{"name":"Department of Chemistry , Quaid-i-Azam University , Islamabad , 45320 , Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Tahir Ali","family":"Chohan","sequence":"additional","affiliation":[{"name":"Institute of Pharmaceutical Sciences (IPS), University of Veterinary and Animal Sciences (UVAS) , Lahore , 5400 , Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Asma","family":"Sardar","sequence":"additional","affiliation":[{"name":"Department of Chemistry , Fatima Jinnah Women University , Rawalpindi 46000 , Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Maha Abdullah","family":"Alwaili","sequence":"additional","affiliation":[{"name":"Department of Biology , College of Science, Princess Nourah bint Abdulrahman University , P.O. Box 84428 , 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 84428 , Riyadh , 11671 , Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hayam A.","family":"Alwabsi","sequence":"additional","affiliation":[{"name":"Department of Biochemistry , Faculty of Science, University of Tabuk , Tabuk , Kingdom of Saudi Arabia"}],"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 , Chakdara , Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1945-681X","authenticated-orcid":false,"given":"Rafaqat","family":"Hussain","sequence":"additional","affiliation":[{"name":"Department of Chemistry , Hazara University Mansehra , Mansehra , Khyber Pakhtunkhwa , 21120 , Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"374","published-online":{"date-parts":[[2026,5,22]]},"reference":[{"key":"2026052116021917976_j_znc-2026-0045_ref_001","unstructured":"WHO coronavirus (COVID-19) dashboard, can be found under https:\/\/covid19.who.int\/."},{"key":"2026052116021917976_j_znc-2026-0045_ref_002","doi-asserted-by":"crossref","unstructured":"Toussi, SS, Hammond, JL, Gerstenberger, BS, Anderson, AS. 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Synthesis of 2-amino-5-sulfanyl-1, 3, 4-thiadiazole derivatives and evaluation of their antidepressant and anxiolytic activity. J Med Chem 2001;44:931\u20136. https:\/\/doi.org\/10.1021\/jm001027w.","DOI":"10.1021\/jm001027w"},{"key":"2026052116021917976_j_znc-2026-0045_ref_022","doi-asserted-by":"crossref","unstructured":"Anthwal, T, Singh, H, Nain, S. 1, 3, 4-thiadiazole scaffold: anti-microbial agents. Pharm Chem J 2022;55:1345\u201358. https:\/\/doi.org\/10.1007\/s11094-022-02580-8.","DOI":"10.1007\/s11094-022-02580-8"},{"key":"2026052116021917976_j_znc-2026-0045_ref_023","doi-asserted-by":"crossref","unstructured":"Mu\u011flu, H, Ak\u0131n, M, \u00c7avu\u015f, MS, Yakan, H, \u015eaki, N, G\u00fczel, E, et al.. Exploring of antioxidant and antibacterial properties of novel 1, 3, 4-thiadiazole derivatives: facile synthesis, structural elucidation and DFT approach to antioxidant characteristics. 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