中药药性理论是中医药理论体系中的重要组成部分,中药药性理论的物质基础研究一直是中医药科学研究领域中的热点,也面临一些困境。本文在中药药性"性-效-物质三元论"假说基础上,进一步探讨中药药性及其成分结构之间的关联关系,提出中药"性-构关系"研究的构想,讨论在分子结构层次利用系统论的思想与信息论的科学方法从宏观角度解析中药药性,以期从中药"性-构关系"研究中探索寒热药性成分要素表征体系的构建,并对其研究方法做了分析。研究结果显示,Gibbs Free Energy等结构参数与中药寒热药性间存在非常强的关联关系,提示中药药性与相关成分的结构之间可能存在一定的关联关系,从中药"性-构关系"探索构建寒热药性成分要素表征体系值得进一步深入研究,可以为中药药性理论现代研究和科学诠释探索一条新的思路。

Nature theory of Chinese herbal medicine is a major constituent part of traditional Chinese medicine(TCM) theory.Modern study on nature theory of Chinese herbal medicine has been turned into a hotspot and leading edge in the research field of TCM.The hypothesis of "Nature-Structure Relationship" of TCM was proposed based on the hypothesis of "Nature-Effect-Material Trialism",so as to build the Chemical Constituent Element System(CCES) of cold-heat nature.Technical problems in the study of "Nature-Structure Relationship" were analyzed and the resolve methods were also discussed.A preliminary study implied that some Molecular Structural Characterization(MSC),such as Gibbs free energy,showed strong relationship with cold-heat nature of the herbals in the study.It proved that a functional relationship may exist between herbal medicine and MSC of its chemical constituent.It implied that CCES of cold-heat nature can be built based on the study of "Nature-Structure Relationship".The study of "Nature-Structure Relationship" may explore a new research approach for the study and scientific explanation of nature theory of Chinese herbal medicine.

科学技术部国家重点基础研究发展计划(“973”计划)课题(2007CB512601):基于四性的中药性-效-物质关系研究,负责人:王振国