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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.
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    Potential anti-amoebic effects of synthetic 1,4-benzothiazine derivatives against Acanthamoeba castellanii
    (Cell Press, 2024) Alishba; Ahmed, Usman; Taha, Muhammad; Khan, Naveed Ahmed; Salar, Uzma; Khan, Khalid Mohammed; Anwar, Ayaz
    A rare but lethal central nervous system disease known as granulomatous amoebic encephalitis (GAE) and potentially blinding Acanthamoeba keratitis are diseases caused by free-living Acanthamoeba. Currently, no therapeutic agent can completely eradicate or prevent GAE. Synthetic compounds are a likely source of bioactive compounds for developing new drugs. This study synthesized seventeen 1,4-benzothiazine derivatives (I -XVII) by a base-catalyzed one-pot reaction of 2-amino thiophenol with substituted bromo acetophenones. Different spectroscopic techniques, such as EI-MS, H-1-, and C-13 NMR (only for the new compounds), were used for the structural characterization and conformation of compounds. These compounds were assessed for the first time against Acanthamoeba castellanii. All compounds showed anti-amoebic potential in vitro against A. castellanii, reducing its ability to encyst and excyst at 100 mu M. Compounds IX, X, and XVI showed the most potent activities among all derivatives and significantly reduced the viability to 5.3 x 10(4) (p < 0.0003), 2 x 10(5) (p < 0.006), and 2.4 x 10(5) (p < 0.002) cells/mL, respectively. The cytotoxicity profile revealed that these molecules showed lower to moderate cytotoxicity, i.e., 36 %, 2 %, and 21 %, respectively, against human keratinocytes in vitro. These results indicate that 1,4-benzothiazines showed potent in vitro activity against trophozoites and cysts of A. castellanii. Hence, these 1,4-benzothiazine derivatives should be considered to develop new potential therapeutic agents against Acanthamoeba infections.