晶体学在药物设计中的作用。
The role of crystallography in drug design.
作者信息
Deschamps Jeffrey R
机构信息
Laboratory for the Structure of Matter, Naval Research Laboratory, Washington, DC 20375, USA.
出版信息
AAPS J. 2005 Dec 7;7(4):E813-9. doi: 10.1208/aapsj070478.
Abstract
Structure and function are intimately related. Nowhere is this more important than the area of bioactive molecules. It has been shown that the enantioselectivity of an enzyme is directly related to its chirality. X-ray crystallography is the only method for determining the "absolute" configuration of a molecule and is the most comprehensive technique available to determine the structure of any molecule at atomic resolution. Results from crystallographic studies provide unambiguous, accurate, and reliable 3-dimensional structural parameters, which are prerequisites for rational drug design and structure-based functional studies.
摘要
结构与功能密切相关。这一点在生物活性分子领域最为重要。研究表明，酶的对映选择性与其手性直接相关。X射线晶体学是确定分子“绝对”构型的唯一方法，也是在原子分辨率下确定任何分子结构的最全面技术。晶体学研究结果提供了明确、准确和可靠的三维结构参数，这些参数是合理药物设计和基于结构的功能研究的先决条件。
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