Salvinorin A 型衍生物分子结构与活性关系研究（英文）Quantitative structure-activity relationship of salvinorin A derivatives
禹新良,刘万强
摘要(Abstract)：
目的建立关于salvinorin A型结构的C-12取代衍生物对KOPR的亲和力参数(LogK_i)及效能参数(LogEC_(50))的分子结构与活性关系模型。方法通过采用与多元线性回归分析相结合的遗传算法技术,结合量子化学参数(最低未占分子轨道能级E_(LUMO),C-7及C-14原子电荷q_(C7)与q_(C14)),建立鼠尾草A型结构的C-12取代衍生物的结构与活性关系模型。结果与结论两模型相关系数分别为0.911和0.951。研究表明鼠尾草A型结构C-12取代衍生物对KOPR的LogK_i值随参数E_(LUMO)的减少及参数q_(C14)的增大而增大;LogEC_(50)值随参数E_(LUMO)的减少及参数q_(C7)的增大而增大。
关键词(KeyWords)： 遗传算法;κ型阿片肽受体激动剂;结构-活性关系;量子化学参数;salvinorins
基金项目(Foundation): National Natural Science Foundation of China(No.21472040)
作者(Author): 禹新良,刘万强
DOI: 10.14142/j.cnki.cn21-1313/r.2019.05.004
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