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    Biology-oriented drug synthesis and evaluation of secnidazole esters as novel enzyme inhibitors
    (Wiley, 2021) Ansari, Muhammad A.; Saad, Syed M.; Khan, Khalid M.; Salar, Uzma; Taslimi, Parham; Taskin-Tok, Tuğba; Saleem, Faiza; Jahangir, Sajid
    The identification of novel compounds that can inhibit physiologically and metabolically important drug targets or enzymes has prime importance in medicinal chemistry. With this aim, a range of secnidazole esters 1–30 were synthesized under the heading of biology-oriented drug synthesis by the 1,1?-carbonyldiimidazole-mediated 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 ?-glucosidase. The results indicate that all the synthesized compounds showed potent inhibitory activities against all targets, as compared to the standard inhibitors, revealed by IC50 values. Ki values of the secnidazole derivatives 1–30 for hCA I, hCA II, AChE, BChE, and ?-glucosidase enzymes were obtained in the ranges of 47.37–190.74, 44.38–198.21, 12.14–68.37, 8.04–61.53, and 7.78–45.91?nM, respectively. To assess the enzyme–ligand interactions, the optimized most active compounds 2, 3, 8, 9, 14, 17, and 23 were subjected to molecular docking studies with modeled AChE, BChE, hCA I, hCA II, and ?-glucosidase enzymes, where several important and key interactions were monitored with amino acid residues of each target enzyme.