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The antimicrobial activity against several Gram (+) bacteria, Gram (\u2212) bacteria, and fungal species was determined using the <jats:italic>in\u2005vitro<\/jats:italic> microdilution technique. A molecular docking analysis was performed on all produced compounds utilizing the <jats:italic>S. aureus<\/jats:italic> gyrase complex with ciprofloxacin and DNA. Two of the most effective compounds against <jats:italic>S. aureus<\/jats:italic>, <jats:bold>N4<\/jats:bold> and <jats:bold>N9<\/jats:bold>, have binding energies of \u22128.7\u2005kcal\/mol and \u22128.6\u2005kcal\/mol, respectively, and their interactions have been demonstrated in 2D and 3D. Furthermore, utilizing the 6\u2013311G(d,p) base set and DFT\/B3LYP theory, MEP analysis, geometric optimization, and molecular reactivity analysis (HOMO\u2010LUMO) of <jats:bold>N4<\/jats:bold> and <jats:bold>N9<\/jats:bold> were performed, and the results were presented. All compounds\u2019 theoretical ADMET profiles were computed as well. With all of this knowledge, this study could be a pioneer in the development of novel anti\u2010<jats:italic>S. aureus<\/jats:italic> compounds.<\/jats:p>","DOI":"10.1002\/cbdv.202402127","type":"journal-article","created":{"date-parts":[[2024,9,27]],"date-time":"2024-09-27T06:25:40Z","timestamp":1727418340000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":13,"title":["Novel Sulfonylamido Benzoxazole Derivatives: Synthesis, Characterisation, Molecular Docking, DFT, and Antimicrobial Activity Investigations"],"prefix":"10.1002","volume":"22","author":[{"given":"Nagihan","family":"Faydali","sequence":"first","affiliation":[{"name":"Department of Pharmaceutical Chemistry Faculty of Pharmacy Sel\u00e7uk University  Konya Turkey"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Meryem","family":"Erol","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Chemistry Faculty of Pharmacy Erciyes University  Kayseri Turkey"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ozlem","family":"Temiz Arpaci","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Chemistry Faculty of Pharmacy Ankara University  Ankara Turkey"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Gulcan","family":"Kuyucuklu","sequence":"additional","affiliation":[{"name":"Department of Medical Microbiology Faculty of Medicine K\u0131rklareli University  K\u0131rklareli Turkey"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Alparslan","family":"Semih Salan","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Microbiology Faculty of Pharmacy Trakya University  Edirne Turkey"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2024,11,7]]},"reference":[{"key":"e_1_2_9_1_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.coph.2019.03.013"},{"key":"e_1_2_9_2_1","doi-asserted-by":"crossref","unstructured":"B. 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