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First, their substituted\u2010thiosemicarbazide derivatives were synthesized from the treatment of isothiocyanate with hydrazine to synthesize the designed compounds. Through a one\u2010step easy synthesis and an eco\u2010friendly process, the designed compounds were synthesized with yields of up to 95\u2009% from the treatment of the thiosemicarbazides with aldehyde derivatives having methoxy and hydroxy groups. The structures of the synthesized molecules were elucidated with elemental analysis and FT\u2013IR, <jats:sup>1<\/jats:sup>H\u2010NMR, and <jats:sup>13<\/jats:sup>C\u2010NMR spectroscopic methods. The electronic and spectroscopic properties of the compounds were determined by the DFT calculations performed at the B3LYP\/6\u2010311++G(2d,2p) level of theory, and the experimental findings were supported. The effects of some global reactivity parameters and nucleophilic\u2010electrophilic attack abilities of the compounds on the enzyme inhibition properties were also investigated. They exhibited a highly potent inhibition effect on acetylcholinesterase (AChE) and carbonic anhydrases (<jats:italic>h<\/jats:italic>CAs) (<jats:italic>K<\/jats:italic><jats:sub>I<\/jats:sub> values are in the range of 23.54\u00b14.34 to 185.90\u00b126.16\u2005nM, 103.90\u00b123.49 to 325.90\u00b177.99\u2005nM, and 86.15\u00b118.58 to 287.70\u00b143.09\u2005nM for AChE, <jats:italic>h<\/jats:italic>CA I, and <jats:italic>h<\/jats:italic>CA II, respectively). Furthermore, molecular docking simulations were performed to explain each enzyme\u2010ligand complex's interaction.<\/jats:p>","DOI":"10.1002\/cbdv.202301063","type":"journal-article","created":{"date-parts":[[2023,9,28]],"date-time":"2023-09-28T19:43:32Z","timestamp":1695930212000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":15,"title":["Synthesis, Theoretical, <i>in Silico<\/i> and <i>in Vitro<\/i> Biological Evaluation Studies of New Thiosemicarbazones as Enzyme Inhibitors"],"prefix":"10.1002","volume":"20","author":[{"given":"Musa","family":"Erdo\u011fan","sequence":"first","affiliation":[{"name":"Department of Food Engineering Faculty of Engineering and Architecture Kafkas University  36100 Kars Turkey"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"M.","family":"Serdar \u00c7avu\u015f","sequence":"additional","affiliation":[{"name":"Department of Biomedical Engineering Faculty of Engineering and Architecture Kastamonu University  37200 Kastamonu Turkey"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Halit","family":"Mu\u011flu","sequence":"additional","affiliation":[{"name":"Department of Chemistry Faculty of Sciences Kastamonu University  37200 Kastamonu Turkey"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hasan","family":"Yakan","sequence":"additional","affiliation":[{"name":"Department of Chemistry Education Faculty of Education Ondokuz Mayis University  55200 Samsun Turkey"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"C\u00fcneyt","family":"T\u00fcrke\u015f","sequence":"additional","affiliation":[{"name":"Department of Biochemistry Faculty of Pharmacy Erzincan Binali Y\u0131ld\u0131r\u0131m University  24002 Erzincan Turkey"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3216-1098","authenticated-orcid":false,"given":"Yeliz","family":"Demir","sequence":"additional","affiliation":[{"name":"Department of Pharmacy Services Nihat Delibalta G\u00f6le Vocational High School Ardahan University  75700 Ardahan Turkey"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"\u015e\u00fckr\u00fc","family":"Beydemir","sequence":"additional","affiliation":[{"name":"Department of Biochemistry Faculty of Pharmacy Anadolu University  26470 Eski\u015fehir Turkey"},{"name":"Bilecik \u015eeyh Edebali University 11230 Bilecik Turkey Department of Chemistry Education Faculty of Education Ondokuz Mayis University  Samsun 55200 Turkey"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2023,10,23]]},"reference":[{"key":"e_1_2_9_1_1","doi-asserted-by":"publisher","DOI":"10.4314\/bcse.v25i3.68593"},{"key":"e_1_2_9_2_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0031-6865(99)00010-2"},{"key":"e_1_2_9_3_1","doi-asserted-by":"publisher","DOI":"10.1002\/jbt.23018"},{"key":"e_1_2_9_4_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.molstruc.2019.03.002"},{"key":"e_1_2_9_5_1","first-page":"49","volume":"54","author":"Verma M.","year":"2004","journal-title":"Acta Pharmaceutica"},{"key":"e_1_2_9_6_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ejmech.2010.07.020"},{"key":"e_1_2_9_7_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00044-012-0150-7"},{"key":"e_1_2_9_8_1","doi-asserted-by":"publisher","DOI":"10.1007\/s11095-018-2535-x"},{"key":"e_1_2_9_9_1","unstructured":"\u00a0"},{"key":"e_1_2_9_10_2","doi-asserted-by":"publisher","DOI":"10.1007\/s11164-021-04576-7"},{"key":"e_1_2_9_11_2","doi-asserted-by":"publisher","DOI":"10.3906\/kim-1910-13"},{"key":"e_1_2_9_12_1","first-page":"363","volume":"4","author":"Chigurupati S.","year":"2015","journal-title":"J. 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