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Seventeen thiazoles (1\u201317) were screened for their linking affinity with the active site of SARS\u2010CoV\u20102 Mpro and compared with the FDA\u2010recommended antiviral drugs, Remdesivir and Baricitinib. Density Functional Theory (DFT) calculations provided electronic and energetic properties of these ligands, shedding light on their stability and reactivity. Molecular docking analysis revealed that thiazole derivatives exhibited favorable linking affinities with various functional sites of SARS\u2010CoV\u20102 proteins, including spike receptor\u2010linking zone, nucleocapsid protein N\u2010terminal RNA linking zone, and Mpro. Notably, compounds 3, 10, and 12 displayed the best interaction with 6LZG as compared to FDA\u2010approved antiviral drugs Remdesivir and Baricitinib, while compounds 1, 10, and 8 exhibited strong linking with 6\u2005M3\u2005M and also better than Remdesivir and Baricitinib. Additionally, compounds 3, 1, and 6 showed promising interactions with 6LU7 but only compound 3 performed better than Baricitinib. An ADME (Absorption, Distribution, Metabolism, and Excretion) study provided insights into the pharmacokinetics and drug\u2010likeness of these compounds, with all ligands demonstrating good physicochemical characteristics, lipophilicity, water solubility, pharmacokinetics, drug\u2010likeness, and medicinal chemistry attributes. The results suggest that these selected thiazole derivatives hold promise as potential candidates for further drug development.<\/jats:p>","DOI":"10.1002\/cbdv.202401775","type":"journal-article","created":{"date-parts":[[2024,8,20]],"date-time":"2024-08-20T02:55:10Z","timestamp":1724122510000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":10,"title":["DFT, Molecular Docking, ADME, and Cardiotoxicity Studies of Persuasive Thiazoles as Potential Inhibitors of the Main Protease of SARS\u2010CoV\u20102"],"prefix":"10.1002","volume":"21","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-7683-0102","authenticated-orcid":false,"given":"Muhammad Asim","family":"Khan","sequence":"first","affiliation":[{"name":"School of Chemistry and Chemical Engineering Linyi University  Linyi 276005 China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4126-602X","authenticated-orcid":false,"given":"Sadaf","family":"Mutahir","sequence":"additional","affiliation":[{"name":"School of Chemistry and Chemical Engineering Linyi University  Linyi 276005 China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Gauhar","family":"Jabar","sequence":"additional","affiliation":[{"name":"Department of Chemistry University of Sialkot  Sialkot 51300 Pakistan."}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zhao","family":"Wenwei","sequence":"additional","affiliation":[{"name":"School of Chemistry and Chemical Engineering Linyi University  Linyi 276005 China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Muhammad Atif","family":"Tariq","sequence":"additional","affiliation":[{"name":"Department of Chemistry University of Sialkot  Sialkot 51300 Pakistan."}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Abdulrahman A.","family":"Almehizia","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Chemistry College of Pharmacy King Saud University  P.O. 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