{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,30]],"date-time":"2026-07-30T12:45:21Z","timestamp":1785415521001,"version":"3.56.0"},"reference-count":53,"publisher":"MDPI AG","issue":"11","license":[{"start":{"date-parts":[[2026,5,25]],"date-time":"2026-05-25T00:00:00Z","timestamp":1779667200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/100009055","name":"\u00c7anakkale Onsekiz Mart University","doi-asserted-by":"publisher","award":["FBA-2022-3950"],"award-info":[{"award-number":["FBA-2022-3950"]}],"id":[{"id":"10.13039\/100009055","id-type":"DOI","asserted-by":"publisher"}]},{"award":["FBA-2022-3950"],"award-info":[{"award-number":["FBA-2022-3950"]}],"id":[{"id":"https:\/\/ror.org\/05rsv8p09","id-type":"ROR","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>A new series of isoxazole-fused thiazole\u2013oxazole derivatives (11a\u2013n) was rationally designed and synthesised with the aim of developing potent carbonic anhydrase (CA) I and II inhibitors. The synthesis was achieved in five steps starting from 4-bromoacetophenone, involving key intermediates such as hydroxylamine hydrochloride, hydrazine hydrate, thioisocyanate, and various phenacyl bromide derivatives, using ethanol, triethylamine, tetrahydrofuran (THF), and dimethylformamide (DMF) as solvents. The synthetic route included the formation of a \u03b2-ketoester, isoxazole ester, hydrazine adduct, thiourea derivative, and, ultimately, a thiazole ring. The structures of the final compounds were confirmed by 1H-NMR, 13C-NMR, IR spectroscopy, and elemental analysis. All compounds were examined as inhibitors of human carbonic anhydrase (hCA) I and II, and all of them inhibited hCA I and hCA II. Kinetic investigation results revealed that these compounds inhibited hCA I and hCA II in a non-competitive manner. To further explore the molecular basis of their inhibitory activity, in silico studies, including molecular docking and 300 ns molecular dynamics (MD) simulations, were carried out against both CA I and CA II isoforms. These simulations provided detailed insights into the dynamic behaviour, stability, and key binding interactions of the compounds within the enzyme active sites, supporting their potential as promising carbonic anhydrase inhibitors.<\/jats:p>","DOI":"10.3390\/molecules31111824","type":"journal-article","created":{"date-parts":[[2026,5,27]],"date-time":"2026-05-27T10:19:52Z","timestamp":1779877192000},"page":"1824","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Isoxazole\u2013Thiazole Hybrids: Synthesis, Structural Characterisation, Carbonic Anhydrase Inhibition, and Molecular Docking Studies"],"prefix":"10.3390","volume":"31","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-1595-585X","authenticated-orcid":false,"given":"Nurcan","family":"Berber","sequence":"first","affiliation":[{"name":"Department of Pharmacy Services, Vocational School of Health Services, \u00c7anakkale 18 Mart University, \u00c7anakkale 17000, T\u00fcrkiye"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8791-5331","authenticated-orcid":false,"given":"\u00d6zge Nur","family":"T\u00fcrkeri","sequence":"additional","affiliation":[{"name":"Department of Pharmacy Services, Vocational School of Health Services, \u00c7anakkale 18 Mart University, \u00c7anakkale 17000, T\u00fcrkiye"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4890-3124","authenticated-orcid":false,"given":"Faika","family":"Ba\u015fo\u011flu","sequence":"additional","affiliation":[{"name":"Pharmaceutical Chemistry, Faculty of Pharmacy, Near East University, North Cyprus TR-10, Mersin 99138, T\u00fcrkiye"},{"name":"DESAM Institute, Near East University, North Cyprus Via TR-10, Mersin 99138, T\u00fcrkiye"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Kubra","family":"\u00c7\u0131kr\u0131kc\u0131","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Faculty of Arts and Sciences, Balikesir University, Balikesir 10000, T\u00fcrkiye"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4647-6058","authenticated-orcid":false,"given":"Adem","family":"Erg\u00fcn","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Faculty of Arts and Sciences, Balikesir University, Balikesir 10000, T\u00fcrkiye"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7092-8857","authenticated-orcid":false,"given":"Nahit","family":"Gencer","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Faculty of Arts and Sciences, Balikesir University, Balikesir 10000, T\u00fcrkiye"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2026,5,25]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"1669","DOI":"10.1002\/jhet.4527","article-title":"Ultrasound assisted synthesis of 5\u20137 membered heterocyclic rings in organic molecules","volume":"59","author":"Shabir","year":"2022","journal-title":"J. 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