Cancer is the second leading cause of death worldwide, and breast cancer accounts for 2.09 million cases in the year 2018. Hypoxia‐related human carbonic anhydrase IX enzyme was found to play a key role in metastasis also. In this view, quantitative structure activity relationship (QSAR) studies were carried out by QSARINS on triazole benzene sulfonamide derivatives for carbonic anhydrase IX inhibitory activity targeting breast cancer. A new scope to explore 3D‐MoRSE descriptors in carbonic anhydrase inhibition has been initiated by this study. The best model 3 generated includes five variables MoRSEV22, MoRSEC17, MoRSEV1, MoRSEC4, and MoRSEE2 with statistical values R2 = 0.7852, CCCtr = 0.8797, Q2LOO = 0.7237, Q2LMO = 0.7071, CCCcv = 0.8472, R2ext = 0.7894, and CCCext = 0.8784. The developed QSAR model suggests that the atomic volume, atomic charges, and Sanderson's electronegativity play key roles and were extremely helpful in designing and optimizing the lead. Molecular docking studies were performed using Autodock v 4.2.6 and the residues of active site region involving both hydrophilic and hydrophobic parts interacted with best predicted active compounds 1d, 3e, 6f and 9f. The study leads to the development of new inhibitors targeting breast cancer.

中文翻译：

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具有人碳酸酐酶 IX 抑制活性的三唑苯磺酰胺的 QSAR 和对接研究

癌症是全球第二大死亡原因，2018 年乳腺癌占 209 万例。 与缺氧相关的人类碳酸酐酶 IX 酶也被发现在转移中起关键作用。有鉴于此，QSARINS 对三唑苯磺酰胺衍生物进行了定量构效关系 (QSAR) 研究，以实现靶向乳腺癌的碳酸酐酶 IX 抑制活性。这项研究开启了探索碳酸酐酶抑制中 3D-MoRSE 描述符的新范围。生成的最佳模型 3 包括五个变量 MoRSEV22、MoRSEC17、MoRSEV1、MoRSEC4 和 MoRSEE2，其统计值 R2 = 0.7852、CCCtr = 0.8797、Q2LOO = 0.7237、Q2LMO = 0.7071、CCCcv = 0.78ext42、CCCv = 0.78ext42、CCCtr = 0.87ext4 开发的 QSAR 模型表明，原子体积、原子电荷和桑德森的电负性起着关键作用，对设计和优化铅非常有帮助。使用 Autodock v 4.2.6 进行分子对接研究，并且涉及亲水和疏水部分的活性位点区域的残基与最佳预测的活性化合物 1d、3e、6f 和 9f 相互作用。该研究导致了针对乳腺癌的新抑制剂的开发。