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卤素-氢键取代对人醛糖还原酶抑制作用的影响。

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

作者信息

Fanfrlík Jindřich, Ruiz Francesc X, Kadlčíková Aneta, Řezáč Jan, Cousido-Siah Alexandra, Mitschler André, Haldar Susanta, Lepšík Martin, Kolář Michal H, Majer Pavel, Podjarny Alberto D, Hobza Pavel

机构信息

†Institute of Organic Chemistry and Biochemistry (IOCB) and Gilead Science and IOCB Research Center, Academy of Sciences of the Czech Republic, Flemingovo nám. 2, 166 10 Prague 6, Czech Republic.

‡Department of Integrative Biology, IGBMC, CNRS, INSERM, UdS, 1 rue Laurent Fries 67404, Illkirch CEDEX, France.

出版信息

ACS Chem Biol. 2015 Jul 17;10(7):1637-42. doi: 10.1021/acschembio.5b00151. Epub 2015 May 6.

DOI:10.1021/acschembio.5b00151
PMID:25919404
Abstract

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.

摘要

利用X射线晶体学、IC50测量、先进的结合自由能计算和模拟，研究了卤素与氢原子键取代对人醛糖还原酶抑制剂的结合能和生物活性的影响。用胺基（NH2）取代Br或I原子并未引起复合物原始几何结构的变化，这使得研究生物分子复合物中选定非共价相互作用的孤立特征成为可能。

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