HIGH RESOLUTION X-RAY STUDIES OF OPIATES AND RECEPTORS MAPPING

这项研究的目的是绘制阿片类药物的mu 受体的 将采取两种方法：一种是X射线结构 对受体有活性的药物分子的测定 二是受体位点的计算机模拟 仿真 第一种方法是X射线晶体学方法 将被用来确定几何形状，电子密度 分布（EDD）和分子静电势（MEP） 药物分子包括纳洛酮吗啡美沙酮 及其衍生物。 使用锁和钥匙的概念 在配体-受体结合的机制中，活性位点将是 基于与这些配体互补的结构建模 分子。 已经有相当多的数据来自 研究者先前和正在进行的配体研究 分子。 一个关于受体模型的试验项目已经被 写来使表面适合这些分子的几何形状， 改进和开发计算机程序， 受体部位。

The objective of the proposed research is to map the opiate mu receptor. Two approaches will be taken: one is X-ray structure determination of drug molecules that are active at the receptor site, and the second is receptor site modeling by computer simulation. In the first approach, X-ray crystallographic methods will be used to determine the geometry, electron density distribution (EDD) and molecular electrostatic potential (MEP) of the drug molecules, which include naloxone, morphine, methadone and their derivatives. Using the concept of lock-and-key mechanism of ligand-receptor binding, the active site will be modeled based on a structure complementary to these ligand molecules. Considerable data already exist from the investigator's previous and ongoing studies on the ligand molecules. A trial program on the receptor modeling has been written to fit surfaces to the geometry of these molecules, and to improve and develop the computer program for the modeling of the receptor site.