In this study, newly synthesised compounds 6, 8, 10 and other compounds (1-5, 7 and 9) and their inhibitory properties against the human isoforms hCA I and hCA II were reported for the first time. Compounds 1-10 showed effective inhibition profiles with KI values in the range of 5.13-16.9 nM for hCA I and of 11.77-67.39 nM against hCA II, respectively. Molecular docking studies were also performed with Glide XP to get insight into the inhibitory activity and to evaluate the binding modes of the synthesised compounds to hCA I and II. More rigorous binding energy calculations using MM-GBSA protocol which agreed well with observed activities were then performed to improve the docking scores. Results of in silico calculations showed that all compounds obey drug likeness properties. The new compounds reported here might be promising lead compounds for the development of new potent inhibitors as alternatives to classical hCA inhibitors.

中文翻译：

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一些吡唑衍生物作为碳酸酐酶抑制剂的设计，合成和分子模型研究。

在这项研究中，首次报道了新合成的化合物6、8、10和其他化合物（1-5、7和9）及其对人同工型hCA I和hCA II的抑制作用。化合物1-10显示出对hCA I的有效抑制谱，KI值分别在5.13-16.9 nM和对hCA II的11.77-67.39 nM之间。还使用Glide XP进行了分子对接研究，以深入了解其抑制活性并评估合成化合物与hCA I和II的结合模式。然后使用MM-GBSA协议进行更严格的结合能计算，与观察到的活动非常吻合，以提高对接分数。计算机分析的结果表明，所有化合物均符合药物相似性。