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Density functional theory calculations were also performed to determine the spectroscopic properties of the compounds. Moreover, the enzyme inhibition activities of these compounds were investigated. They showed highly potent inhibition effects on acetylcholinesterase (AChE) and human carbonic anhydrases (<jats:italic>h<\/jats:italic>CAs) (<jats:italic>K<\/jats:italic><jats:sub>I<\/jats:sub> values are in the range of 51.11\u2009\u00b1\u20096.01 to 278.10\u2009\u00b1\u200940.55\u2009nM, 60.32\u2009\u00b1\u20099.78 to 300.00\u2009\u00b1\u200977.41\u2009nM, and 64.21\u2009\u00b1\u20099.99 to 307.70\u2009\u00b1\u200961.35\u2009nM for AChE, <jats:italic>h<\/jats:italic>CA I, and <jats:italic>h<\/jats:italic>CA II, respectively). In addition, molecular docking studies were performed, confirmed by binding affinities studies of the most potent derivatives.<\/jats:p>","DOI":"10.1002\/ardp.202200554","type":"journal-article","created":{"date-parts":[[2022,12,28]],"date-time":"2022-12-28T03:41:06Z","timestamp":1672198866000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":82,"title":["Enzyme inhibition, molecular docking, and density functional theory studies of new thiosemicarbazones incorporating the 4\u2010hydroxy\u20103,5\u2010dimethoxy benzaldehyde motif"],"prefix":"10.1002","volume":"356","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-3216-1098","authenticated-orcid":false,"given":"Yeliz","family":"Demir","sequence":"first","affiliation":[{"name":"Department of Pharmacy Services, Nihat Delibalta G\u00f6le Vocational High School Ardahan University  Ardahan 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