Inhibitory Evaluation and Molecular Docking Analysis of Benzenesulfonamides on Carbonic Anhydrase II
Inhibitory Evaluation and Molecular Docking Analysis of Benzenesulfonamides on Carbonic Anhydrase II
复制标题
苯磺酰胺类药物对碳酸酐酶II的抑制评价及分子对接分析
DOI：
10.1134/s1068162021010283
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发表时间：
2021-01
影响因子：
1
通讯作者：
M. G. Wu
中科院分区：
文献类型：
--
作者：
G. S. Xuan;A. M. Zhang;N. Wei;X. F. Liu;M. G. Wu
磺胺类化合物是一类重要的碳酸酐酶抑制剂。合成了9种不同的苯磺酰胺类化合物，并用酯酶法和分子对接方法研究了它们对碳酸氢酶II的抑制作用。结果表明，苯环上含有硝基和乙酰胺基团的化合物(IID)~(IIG)对碳酸氢酶II具有良好的抑制活性。分子对接结果表明，与对照抑制剂乙酰唑胺相比，化合物(IID)~(IIG)对接在碳酸酐酶II的活性部位，结合能更高，结合能力更强。对所有化合物的物化性质进行了研究，发现它们具有优异的类药物性质和ADME性质。细胞毒性实验结果表明，化合物(IIe)和(IIF)对HepG2和RAW264.7细胞几乎没有毒性。综上所述，化合物(IIe)和(IIf)作为碳酸氢酶II的新型抑制剂具有一定的应用前景。
Sulfonamides is an important class of compounds, which can be used as carbonic anhydrase inhib-.itors. Nine different benzenesulfonamide compounds were synthesized, and their inhibitory effects on car-.bonic anhydrase II were studied by esterase method and molecular docking. The results showed that com-.pounds (IId)~(IIg) with nitro and acetamide groups on the benzene ring exhibited excellent carbonic anhy-.drase II inhibitory activities. Molecular docking showed that compared with the control inhibitor.acetazolamide, the compounds (IId)~(IIg) docked at the carbonic anhydrase II active site and showed higher.binding energy and stronger binding ability. The physical and chemical properties of all compounds were.studied by Molinspiration, which showed outstanding drug-like properties and ADME properties. Cytotox-.icity assay results showed that compounds (IIe) and (IIf) were almost non-toxic to HepG2 and RAW264.7.cells. In conclusion, the compounds (IIe) and (IIf) have a certain application prospect as new inhibitors of.carbonic anhydrase II.
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DOI：
10.1016/j.jsps.2015.02.008
发表时间：
2016-01
期刊：
Saudi pharmaceutical journal : SPJ : the official publication of the Saudi Pharmaceutical Society
影响因子：
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作者：
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DOI：
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影响因子：
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