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With this aim, a range of secnidazole esters <jats:bold>1\u201330<\/jats:bold> were synthesized under the heading of biology\u2010oriented drug synthesis by the 1,1\u2032\u2010carbonyldiimidazole\u2010mediated coupling reaction between secnidazole and varyingly benzoic acid derivatives. All compounds were screened for inhibitory activity against human carbonic anhydrase (hCA) I and II, acetylcholinesterase (AChE), butyrylcholinesterase (BChE), and \u03b1\u2010glucosidase. The results indicate that all the synthesized compounds showed potent inhibitory activities against all targets, as compared to the standard inhibitors, revealed by IC<jats:sub>50<\/jats:sub> values. <jats:italic>K<\/jats:italic><jats:sub>i<\/jats:sub> values of the secnidazole derivatives <jats:bold>1\u201330<\/jats:bold> for hCA I, hCA II, AChE, BChE, and \u03b1\u2010glucosidase enzymes were obtained in the ranges of 47.37\u2013190.74, 44.38\u2013198.21, 12.14\u201368.37, 8.04\u201361.53, and 7.78\u201345.91\u2009nM, respectively. To assess the enzyme\u2013ligand interactions, the optimized most active compounds <jats:bold>2<\/jats:bold>, <jats:bold>3<\/jats:bold>, <jats:bold>8<\/jats:bold>, <jats:bold>9<\/jats:bold>, <jats:bold>14<\/jats:bold>, <jats:bold>17<\/jats:bold>, and <jats:bold>23<\/jats:bold> were subjected to molecular docking studies with modeled AChE, BChE, hCA I, hCA II, and \u03b1\u2010glucosidase enzymes, where several important and key interactions were monitored with amino acid residues of each target enzyme.<\/jats:p>","DOI":"10.1002\/ardp.202100376","type":"journal-article","created":{"date-parts":[[2021,12,4]],"date-time":"2021-12-04T07:40:54Z","timestamp":1638603654000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":6,"title":["Biology\u2010oriented drug synthesis and evaluation of secnidazole esters as novel enzyme \u0131nhibitors"],"prefix":"10.1002","volume":"355","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-3624-9612","authenticated-orcid":false,"given":"Muhammad A.","family":"Ansari","sequence":"first","affiliation":[{"name":"H. 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