中子晶体学有助于药物设计。
Neutron crystallography aids in drug design.
作者信息
Blakeley M P
机构信息
Large-Scale Structures Group, Institut Laue-Langevin, 71 Avenue des Martyrs, Grenoble, 38000, France.
出版信息
IUCrJ. 2016 Aug 31;3(Pt 5):296-297. doi: 10.1107/S2052252516013439. eCollection 2016 Sep 1.
Abstract
Since drugs bind to their targets through directional H bonding and non-directional hydrophobic and electrostatic interactions, neutron crystallography can help guide structure-based drug design. This is illustrated by McKenna and co-workers [Aggarwal (2016), , , 319-325] who describe the room-temperature neutron structure of human carbonic anyhydrase II in complex with the clinical inhibitor methazolamide to 2.2 Å resolution, and compare this with the previously determined room-temperature neutron structure of human carbonic anyhydrase II in complex with the clinical inhibitor acetazolamide to 2.0 Å resolution [Fisher (2012). , 14726-14729].
摘要
由于药物通过定向氢键以及非定向疏水和静电相互作用与靶点结合，中子晶体学有助于指导基于结构的药物设计。麦肯纳及其同事 [阿加瓦尔（2016年），……，319 - 325页] 对此进行了说明，他们描述了人类碳酸酐酶II与临床抑制剂甲唑酰胺复合物在室温下的中子结构，分辨率达2.2 Å，并将其与之前测定的人类碳酸酐酶II与临床抑制剂乙酰唑胺复合物在室温下的中子结构（分辨率为2.0 Å）[费舍尔（2012年），……，14726 - 14729页] 进行了比较。
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