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In this work, a library of Schiff\u2010base derivatives of benzothiazoles (\n                    <jats:bold>2a\u20132f<\/jats:bold>\n                    ) and benzamides (\n                    <jats:bold>5a\u20135i<\/jats:bold>\n                    ) was designed, synthesised via a microwave\u2010assisted approach, and comprehensively characterised by\n                    <jats:sup>1<\/jats:sup>\n                    H\u2010\/\n                    <jats:sup>13<\/jats:sup>\n                    C\u2010NMR, FT\u2010IR, and UV\u2013Vis spectroscopy. In silico ADMET profiling predicted favourable pharmacokinetics and low toxicity. Molecular docking of the compounds against\n                    <jats:italic>E. coli<\/jats:italic>\n                    glucosamine\u20106\u2010phosphate synthase (2VF5) and\n                    <jats:italic>C. albicans<\/jats:italic>\n                    lanosterol 14\u03b1\u2010demethylase (5V5Z) revealed strong binding affinities, surpassing ciprofloxacin and fluconazole. Compounds\n                    <jats:bold>5f<\/jats:bold>\n                    and\n                    <jats:bold>2f<\/jats:bold>\n                    (\u22128.1 and \u22128.0\u2009kcal\/mol) for 2VF5, while\n                    <jats:bold>2a<\/jats:bold>\n                    and\n                    <jats:bold>5h<\/jats:bold>\n                    had good binding affinity (\u22129.7 and \u22129.6\u2009kcal\/mol) for 5V5Z, showing optimal interactions with key catalytic residues, maintaining structural stability in molecular dynamics simulations. Consistent with these predictions, compounds\n                    <jats:bold>5h, 5f,<\/jats:bold>\n                    and\n                    <jats:bold>2a<\/jats:bold>\n                    exhibited potent antibacterial activity (MIC: 3.13\u201312.5\u2009\u00b5g\/mL) against both Gram\u2010positive and Gram\u2010negative strains, and antifungal activity (MIC: 6.25\u201312.5\u2009\u00b5g\/mL against\n                    <jats:italic>C. albicans<\/jats:italic>\n                    and\n                    <jats:italic>A. fumigatus<\/jats:italic>\n                    ). Structure\u2013activity relationship (SAR) analysis revealed that aryl substitution influenced bioactivity, with 4\u2010ethoxy (\n                    <jats:bold>5h<\/jats:bold>\n                    ), 2\u2010hydroxy (\n                    <jats:bold>5f<\/jats:bold>\n                    ), and 2\u2010fluoro (\n                    <jats:bold>2a<\/jats:bold>\n                    ) groups being active, whereas unsubstituted analogues were inactive. These compounds are highlighted as promising antimicrobial leads requiring further in vivo evaluation.\n                  <\/jats:p>","DOI":"10.1002\/cmdc.70499","type":"journal-article","created":{"date-parts":[[2026,9,14]],"date-time":"2026-09-14T00:53:25Z","timestamp":1789347205000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Schiff Base Derivatives of Benzothiazole and Benzamide as Promising Antimicrobial Agents: Integrated In Silico and In Vitro Evaluation"],"prefix":"10.1002","volume":"21","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-0744-7812","authenticated-orcid":false,"given":"Temitope A.","family":"Ogunnupebi","sequence":"first","affiliation":[{"name":"Covenant University Bioinformatics Research (CUBRe) Covenant University  Ota Nigeria"},{"name":"Department of Chemistry Covenant University  Ota Ogun State Nigeria"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0136-1732","authenticated-orcid":false,"given":"Gbolahan O.","family":"Oduselu","sequence":"additional","affiliation":[{"name":"Covenant University Bioinformatics Research (CUBRe) Covenant University  Ota Nigeria"},{"name":"West African Centre for Cell Biology of Infectious Pathogens (WACCBIP) University of Ghana  Legon Accra Ghana"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3005-7003","authenticated-orcid":false,"given":"Oluwadunni F.","family":"Elebiju","sequence":"additional","affiliation":[{"name":"Covenant University Bioinformatics Research (CUBRe) Covenant University  Ota Nigeria"},{"name":"Department of Chemistry Covenant University  Ota Ogun State Nigeria"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0003-6066-5952","authenticated-orcid":false,"given":"Oluwabukayo T.","family":"Opebiyi","sequence":"additional","affiliation":[{"name":"Department of Chemistry Covenant University  Ota Ogun State Nigeria"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5163-9267","authenticated-orcid":false,"given":"Natasha","family":"October","sequence":"additional","affiliation":[{"name":"Department of Chemistry University of Pretoria  Hatfield South Africa"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3422-3478","authenticated-orcid":false,"given":"Olayinka O.","family":"Ajani","sequence":"additional","affiliation":[{"name":"Covenant University Bioinformatics Research (CUBRe) Covenant University  Ota Nigeria"},{"name":"Department of Chemistry Covenant University  Ota Ogun State Nigeria"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ezekiel","family":"Adebiyi","sequence":"additional","affiliation":[{"name":"African Center of Excellence in Bioinformatics and Data Intensive Science Makerere University  Kampala Uganda"},{"name":"Division of Applied Bioinformatics German Cancer Research Center (DKFZ)  Heidelberg Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2026,9,13]]},"reference":[{"key":"e_1_2_10_2_1","doi-asserted-by":"publisher","DOI":"10.3389\/bjbs.2023.11387"},{"key":"e_1_2_10_3_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0140\u20106736(21)02724\u20100"},{"key":"e_1_2_10_4_1","unstructured":"Worldbank Antimicrobial resistance 2023 accessed May 11 2024 https:\/\/www.worldbank.org\/en\/topic\/health\/brief\/antimicrobial\u2010resistance\u2010amr."},{"key":"e_1_2_10_5_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.lanmic.2024.07.010"},{"key":"e_1_2_10_6_1","doi-asserted-by":"crossref","unstructured":"E.Grafius Insecticide Resistance Management. 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