{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,18]],"date-time":"2026-08-18T00:46:25Z","timestamp":1787013985496,"version":"build-2736575974"},"reference-count":50,"publisher":"Wiley","issue":"2","license":[{"start":{"date-parts":[[2025,2,23]],"date-time":"2025-02-23T00:00:00Z","timestamp":1740268800000},"content-version":"vor","delay-in-days":22,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Chem Biol Drug Des"],"published-print":{"date-parts":[[2025,2]]},"abstract":"<jats:title>ABSTRACT<\/jats:title>\n                  <jats:p>\n                    Various substituted benzothiazole\u2010thiadiazole\u2010based ketones\n                    <jats:bold>4a\u2010i<\/jats:bold>\n                    and\n                    <jats:bold>6a\u2010c<\/jats:bold>\n                    were synthesized and characterized by the IR, NMR, and MS spectral data. The DFT study of the synthesized ketones\n                    <jats:bold>4<\/jats:bold>\n                    and\n                    <jats:bold>6<\/jats:bold>\n                    displayed matched configurations of their HOMO and LUMO, with the exception of the nitrophenyl derivatives, whose HOMO extended over the entire molecule. Meanwhile, the antiproliferative effectiveness of the produced ketones was evaluated against diverse cell lines and compared with the reference drug Erlotinib. The ketones exhibited variable inhibitory effects, for example, the ketone\n                    <jats:bold>6a<\/jats:bold>\n                    has the most potent activity versus Panc\u20101 (IC\n                    <jats:sub>50<\/jats:sub>\n                    \u2009=\u20099.34\u2009\u00b1\u20090.18\u2009\u03bcM), whereas\n                    <jats:bold>4i<\/jats:bold>\n                    showed proper effectiveness against HepG2 (IC\n                    <jats:sub>50<\/jats:sub>\n                    \u2009=\u200910.91\u2009\u00b1\u20090.23\u2009\u03bcM), and ketone\n                    <jats:bold>4a<\/jats:bold>\n                    exhibited strong activity against MCF\u20107 cells (IC\n                    <jats:sub>50<\/jats:sub>\n                    \u2009=\u20095.66\u2009\u00b1\u20090.16\u2009\u03bcM). Moreover, the H5N1 antiviral efficacy was assessed via a plaque reduction assay, using amantadine as a reference drug. Ketones\n                    <jats:bold>2a<\/jats:bold>\n                    ,\n                    <jats:bold>4e<\/jats:bold>\n                    , and\n                    <jats:bold>4g<\/jats:bold>\n                    displayed 100% inhibition, while ketone\n                    <jats:bold>4e<\/jats:bold>\n                    has the lowest toxic concentration (TC\n                    <jats:sub>50<\/jats:sub>\n                    61\u2009\u03bcg\/\u03bcL). Furthermore, the molecular docking results revealed that ketone\n                    <jats:bold>4e<\/jats:bold>\n                    had the highest binding score owing to several interactions with amino acids of 1JU6 residues. Finally, SwissADME analysis of the synthesized ketones provides key insights into their pharmacokinetic properties.\n                  <\/jats:p>","DOI":"10.1111\/cbdd.70073","type":"journal-article","created":{"date-parts":[[2025,3,11]],"date-time":"2025-03-11T21:14:12Z","timestamp":1741727652000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":4,"title":["New Benzothiazole\u2010Thiadiazole\u2010Based Ketones as Potential Antiviral and Anticancer Agents: Synthesis,\n                    <scp>DFT,<\/scp>\n                    and Molecular Docking Studies"],"prefix":"10.1111","volume":"105","author":[{"given":"Khadra B.","family":"Alomari","sequence":"first","affiliation":[{"name":"Jazan University Department of Physical Sciences, Chemistry Division  Jazan Kingdom of Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Abdulmajeed F.","family":"Alrefaei","sequence":"additional","affiliation":[{"name":"Department of Biology\/Genetic and Molecular Biology Central Laboratory (GMCL) Jamoum University College Umm Al\u2010Qura University  Makkah Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Renad","family":"Almughathawi","sequence":"additional","affiliation":[{"name":"Department of Physics, Faculty of Science Taibah University  Madinah Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Nuha M.","family":"Halawani","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Faculty of Science Umm Al Qura University  Makkah Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sara A.","family":"Alqarni","sequence":"additional","affiliation":[{"name":"Department of Chemistry, College of Science University of Jeddah  Jeddah Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Arwa","family":"Alharbi","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Faculty of Science Umm Al Qura University  Makkah Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hanadi A.","family":"Katouah","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Faculty of Science Umm Al Qura University  Makkah Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0619-6206","authenticated-orcid":false,"given":"Nashwa M.","family":"El\u2010Metwaly","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Faculty of Science Umm Al Qura University  Makkah Saudi Arabia"},{"name":"Department of Chemistry, Faculty of Science Mansoura University  Mansoura Egypt"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2025,2,23]]},"reference":[{"key":"e_1_2_7_2_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ejmech.2024.116831"},{"key":"e_1_2_7_3_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ejbas.2015.11.001"},{"key":"e_1_2_7_4_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.bioorg.2020.103976"},{"key":"e_1_2_7_5_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.saa.2008.01.010"},{"key":"e_1_2_7_6_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00214\u2010022\u201002882\u2010w"},{"key":"e_1_2_7_7_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.molstruc.2007.11.056"},{"key":"e_1_2_7_8_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.molstruc.2023.136609"},{"key":"e_1_2_7_9_1","doi-asserted-by":"publisher","DOI":"10.2174\/1389450116666150309115922"},{"key":"e_1_2_7_10_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.artmed.2024.102779"},{"key":"e_1_2_7_11_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00253-022-11969-0"},{"key":"e_1_2_7_12_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41598\u2010022\u201010253\u20105"},{"key":"e_1_2_7_13_1","doi-asserted-by":"publisher","DOI":"10.2174\/1573406419666230102104648"},{"key":"e_1_2_7_14_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.464913"},{"key":"e_1_2_7_15_1","unstructured":"Biovia D. 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