含有噻唑烷-4-酮分子的五种新磺酰胺衍生物的硅学研究:靶向碳酸酐酶 IX

Zahraa Falah Naji, Noor H. Naser
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引用次数: 0

摘要

利用分子对接模拟确定了五种化合物的结合亲和力。这些化合物是 IVa、IVB、IVc、IVd 和 IVe。从噻唑烷-4-酮衍生出的化学物质被设计为针对癌症和人类碳酸酐酶 IX(PDB 代码:4M2V)。这些化学品的设计目标是人类。我们利用 Chem Draw Ultra 12.0 绘制了分子结构草图。为了验证化合物的有效性,我们使用分子操作环境程序检测了化合物的 S. 评分和 Rmsd 值。与乙酰唑胺相比,合成化合物的蛋白质与受体活性口袋具有可比的结合亲和力,这表明其具有潜在的抗癌活性。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
In silico study of five new sulfonamide derivatives bearing a thiazolidine-4-one moiety: targeting carbonic anhydrase IX
Molecular docking simulations were utilized to determine the binding affinities of five compounds produced. These compounds were IVa, IVb, IVc, IVd, and IVe. Chemicals derived from thiazolidin-4-one were designed to target cancer and human carbonic anhydrase IX (PDB code: 4M2V). These chemicals were designed to target humans. Our de¬tailed sketching of the structure of the molecules was accomplished with the help of Chem Draw Ultra 12.0. To validate the compounds produced, the S. score and Rmsd values of the compounds were examined using the Molecular Operating Environment program. In contrast to acetazolamide, the proteins of the synthesized compounds had con¬siderable binding affinities with the receptor active pocket, which suggested potential activity against cancer.
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