The Effect of Halogen-to-Hydrogen Bond Substitution on Human Aldose Reductase Inhibition

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• 作者：Jind艡ich Fanfrl铆k ; Francesc X. Ruiz ; Aneta Kadl膷铆kov谩 ; Jan 艠ez谩膷 ; Alexandra Cousido-Siah ; Andr茅 Mitschler ; Susanta Haldar ; Martin Lep拧铆k ; Michal H. Kol谩艡 ; Pavel Majer ; Alberto D. Podjarny ; Pavel Hobza
• 刊名：ACS Chemical Biology
• 出版年：2015
• 出版时间：July 17, 2015
• 年：2015
• 卷：10
• 期：7
• 页码：1637-1642
• 全文大小：237K
• ISSN：1554-8937

文摘

The effect of halogen-to-hydrogen bond substitution on the binding energetics and biological activity of a human aldose reductase inhibitor has been studied using X-ray crystallography, IC₅₀ measurements, advanced binding free energy calculations, and simulations. The replacement of Br or I atoms by an amine (NH₂) group has not induced changes in the original geometry of the complex, which made it possible to study the isolated features of selected noncovalent interactions in a biomolecular complex.