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    New hydrazone derivatives: synthesis, characterization, carbonic anhydrase I-II enzyme inhibition, anticancer activity and in silico studies
    (Walter De Gruyter Gmbh, 2025) Cevik, Ulviye Acar; Unver, Hakan; Bostanci, Hayrani Eren; Tuzun, Burak; Gedik, Nurten Irem; Kocyigit, Umit M.
    A new series of hydrazone derivatives (1a-1l) were prepared from a condensation reaction between different hydrazide derivatives and 3-formylbenzoic acid. Through the use of several spectral techniques, such as 1H-NMR, 13C-NMR, and elemental analysis, the structures of the compounds were clarified. The crystal structure of compound 1d was obtained by single-crystal X-ray crystallography. They were found to have inhibitory effects on the anticancer potentials and human carbonic anhydrase isoforms I and II. Compound 1d was found to be the strongest inhibitor, with IC50 values of 0.133 mu M against hCA I. Also, compound 1l showed the highest inhibitory activity with IC50 values of 3.244 mu M against hCA II. Moreover, their cytotoxic effects on rat glioma cell and colon adeno carcinoma cell lines were evaluated. According to the cytotoxicity results, compounds 1j and 1l exhibited the highest cytotoxicity on the HT29 cell, while compounds 1e, 1g, and 1l showed the strongest cytotoxic effect on C6 cell line. Compound 1l, which carries the methoxy substituent at the 3rd position on the phenyl ring, was effective against both cancer cells and showed the highest inhibitory effect on hCA II. The ADME/T properties and molecular docking of the molecules with the highest activity were examined.
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    Synthesis of Thiazole-methylsulfonyl Derivatives, X-ray Study, and Investigation of Their Carbonic Anhydrase Activities: In Vitro and In Silico Potentials
    (Amer Chemical Soc, 2025) Maryam, Zahra; Isik, Aysen; Bagci, Emine Rana; Yildiz, Maksut; Unver, Hakan; Kocyigit, U''mit M.; Kirilmaz, Burak
    This study focused on the design, synthesis, chemical characterization, and potential inhibitory study of thiazole-methylsulfonyl derivatives against carbonic anhydrase enzymes. The synthesized compounds, with the characteristics of both the thiazole ring and methyl sulfonyl group, were synthesized through a two-step scheme, and their structures were confirmed through NMR spectroscopy and HRMS. Additionally, the structure of compound 2b was elucidated by an X-ray study. An enzyme inhibition assay was performed to assess their biological activity against carbonic anhydrases, and the compounds showed promising results against carbonic anhydrases I and II, highlighting their potential for specificity and targeted therapy. The effects of these molecules on in vitro enzyme activities were investigated by spectrophotometric methods. For this purpose, the concentrations (IC50 values) of compounds that inhibited the biological activities of carbonic anhydrase isoenzymes (hCA I and hCA II) by 50% were calculated. The IC50 values were found between 39.38-198.04 mu M (AAZ IC50 = 18.11 mu M) for hCA I and 39.16-86.64 mu M (AAZ IC50 = 20.65 mu M). Molecular docking studies have shown that compounds 2a and 2h exhibit stable interaction networks with targeted enzymes. The combinations of both studies, enzyme inhibition assay and molecular docking studies, thus enlighten the significance of these compounds for further optimization for pharmacological profiling and for developing therapeutic agents against carbonic anhydrase. Moreover, the study provides insight for future research on the synthesis of heterocyclic compounds against carbonic anhydrase for therapeutic applications.