The binding of benzenesulfonamides to carbonic anhydrase enzyme. A molecular mechanics study and quantitative structure-activity relationships.
The binding of benzenesulfonamides to carbonic anhydrase enzyme. A molecular mechanics study and quantitative structure-activity relationships.
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苯磺酰胺与碳酸酐酶的结合。
DOI：
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发表时间：
1989
影响因子：
7.3
通讯作者：
W. Richards
中科院分区：
文献类型：
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作者：
M. Menziani;P. D. De Benedetti;F. Gago;W. Richards
用分子力学方法研究了20种苯磺酰胺类化合物与碳酸酐酶的相互作用。不同的贡献的结合能进行了评估和相关的实验抑制数据和分子轨道指数的磺胺类药物在其结合构象。结果表明，歧视所示的酶对这些抑制剂是由短程货车范德华力为主。
Molecular mechanics methods have been applied to study the interaction between a series of 20 deprotonated benzenesulfonamides and the enzyme carbonic anhydrase. The different contributions to the binding energy have been evaluated and correlated with experimental inhibition data and molecular orbital indices of the sulfonamides in their bound conformation. The results suggest that the discrimination shown by the enzyme toward these inhibitors is dominated by the short-range van der Waals forces.