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引言药物化学的目的之一是研究一系列的分子的化学结构与生物活性之间的相互关系,然后将这些关系用于确定哪些化合物可发展成为有效的药物。这说明药物化学家对分子的三维结构有强烈的兴趣。随着自动衍射仪、快速计算机及精密程序的发展,单晶X-射线结构分析已成为一个重要的研究工具。1957年Duax与Norton综述报道了100余个甾体化合物的结构测定;1979年Tollenae re等也讨论了近250个非甾体药物的单晶X-射线结构测定。鉴于任何受体很难以纯晶体形态被分离出来,大部分药物受体的结构还不清楚。因此,人们不得不对比一系列能与受体结合的化合物的三维结构,以此来推断结合部位的
Introduction One of the purposes of medicinal chemistry is to study the interrelationships between the chemical structures and biological activities of a range of molecules and then use these relationships to determine which compounds can develop effective drugs. This shows that drug chemists have a strong interest in the three-dimensional structure of molecules. With the development of automatic diffractometers, fast computers and sophisticated processes, single crystal X-ray structure analysis has become an important research tool. The 1957 Duax and Norton review reported the structural determinations of more than 100 steroidal compounds; in 1979 Tollenae re et al. Also discussed single crystal X-ray structure determinations of nearly 250 non-steroidal drugs. The structure of most drug receptors is unclear given that it is difficult for any receptor to be isolated in pure crystalline form. Therefore, one has to compare the three-dimensional structure of a series of compounds that can bind to receptors to infer the