A series of novel pyrazole‐dicarboxamides were synthesized from pyrazole‐3,4‐dicarboxylic acid chloride and various primary and secondary sulfonamides. The structures of the new compounds were confirmed by FT‐IR, 1H‐NMR, 13C‐NMR, and HRMS. Then the inhibition effects of newly synthesized molecules on human erythrocyte hCA I and hCA II isoenzymes were investigated. Ki values of the compounds were in the range of 0.024−0.496 µM for hCA I and 0.006−5.441 µM for hCA II. Compounds 7a and 7i showed nanomolar level of inhibition of hCA II, and these compounds exhibited high selectivity for this isoenzyme. Molecular docking studies were performed between the most active compounds 7a, 7b, 7i, and the reference inhibitor AAZ and the hCAI and hCAII to investigate the binding mechanisms between the compounds and the isozymes. These compounds showed better interactions than the AAZ. ADMET and drug‐likeness analyses for the compounds have shown that the compounds can be used pharmacologically in living organisms.

中文翻译：

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含有磺酰胺部分的新型碳酸酐酶抑制剂吡唑-3,4-二甲酰胺的合成、分子对接分析、药物相似性评价和抑制效力

由吡唑-3,4-二甲酰氯和各种伯磺酰胺和仲磺酰胺合成了一系列新型吡唑二甲酰胺。新化合物的结构经FT-IR确认，1核磁共振氢谱,1313C-NMR 和 HRMS。然后研究了新合成的分子对人红细胞hCA I和hCA II同工酶的抑制作用。K我对于 hCA I，化合物的值在 0.024−0.496 µM 范围内；对于 hCA II，化合物的值在 0.006−5.441 µM 范围内。化合物7a和7i表现出纳摩尔水平的hCA II抑制作用，并且这些化合物对该同工酶表现出高选择性。在最活跃的化合物7a、7b、7i和参考抑制剂AAZ与hCAI和hCAII之间进行分子对接研究，以研究化合物与同工酶之间的结合机制。这些化合物表现出比 AAZ 更好的相互作用。这些化合物的 ADMET 和药物相似性分析表明，这些化合物可在生物体中发挥药理学作用。