中药谱效关系是当前中药研究的前沿课题,其在中药质量控制和疗效评价中起着重要作用。谱效关系研究方法中,药效评价方法及其与化学指纹图谱的联系是必须解决的关键问题之一。现行药理学评价指标多是总体宏观指标,与化学指纹图谱数学关联度不高。系统化学生物学研究对象及内容和中药谱效关系结合紧密,而系统化学生物学中的小分子化合物对生物大分子的调控作用即体现为药效,化学信息学和化学计量学的发展为精确表述它们的关系拓宽了思路。通过对中药谱效关系研究的分析,指出将系统化学生物学方法运用到中药谱效关系研究中,旨在为谱效关系研究开辟更加广阔的道路。

To study the fingerprint-bioactivity relationship of Chinese materia medica (CMM) is an advancing topic now and it plays an important role in quality control and efficacy assessment. Pharmacodynamic evaluation method and its relationship with chemical fingerprint are the key problems to be solved in the fingerprint-bioactivity research. Current pharmacological evaluation indexes are mostly macroscopic and are not mathematically correlated with chemical fingerprint. Research objects and contents of system chemical biology and fingerprint-bioactivity relationship of CMM are close. Regulation of small molecules against biological big molecules in system chemical biology is pharmcodynamic effect. With the development of cheminformatics and chemometrics, the relationship of the above two could be accurately described. From the analysis on chemical fingerprint-bioactivity of CMM, applying the system chemical biology to chemical fingerprint-bioactivity of CMM is feasible.