惊厥性和抗惊厥性巴比妥酸盐的构效关系：基于计算机图形学的模式识别分析
Structure-activity relationships of convulsant and anticonvulsant barbiturates: a computer-graphic-based pattern-recognition analysis.
作者信息
Andrews P R, Mark L C, Winkler D A, Jones G P
出版信息
J Med Chem. 1983 Sep;26(9):1223-9. doi: 10.1021/jm00363a004.
A computer-graphic-based pattern-recognition study of two series of 5-ethyl-5-substituted barbiturates has been undertaken in an attempt to find a correlation between molecular conformation and convulsant and anticonvulsant activity. Studies of a first (trial) set of barbiturates related to pentobarbital revealed a region of space in which at least one low-energy conformation of the hydrocarbon side chain of each of the anticonvulsant barbiturates resides. Another region was occupied by a low-energy conformation of each of the convulsant barbiturates. These regions of space are, thus, possible pharmacophores for convulsant and anticonvulsant activity. Analysis of a second (test) set of barbiturates related to phenobarbital has shown that the activities and structures of these molecules are consistent with the above model. These pharmacophores thus provide a basis for the design of rigid, new analogues with potent convulsant or anticonvulsant activities.
已对两组5-乙基-5-取代巴比妥酸盐进行了基于计算机图形的模式识别研究，试图找出分子构象与惊厥和抗惊厥活性之间的相关性。对与戊巴比妥相关的第一组（试验）巴比妥酸盐的研究揭示了一个空间区域，每种抗惊厥巴比妥酸盐的烃侧链至少有一种低能量构象位于该区域。另一个区域被每种惊厥性巴比妥酸盐的低能量构象占据。因此，这些空间区域可能是惊厥和抗惊厥活性的药效基团。对与苯巴比妥相关的第二组（测试）巴比妥酸盐的分析表明，这些分子的活性和结构与上述模型一致。因此，这些药效基团为设计具有强效惊厥或抗惊厥活性的刚性新类似物提供了基础。
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