Hypothesis of active components in volatile oil from a Chinese herb formulation, 'Shao-Fu-Zhu-Yu decoction', using GC-MS and chemometrics.

Traditional Chinese medicine (TCM) with few or no side effects has increasingly attracted attention all over the world. However, the bioactive components and the therapeutic mechanisms are usually not understood because of the complex chemical compositions of these medicines. In this paper, GC-MS coupled with a chemometric method was developed for analysis of active components in volatile oil from a Chinese herb formulation, "Shao-Fu-Zhu-Yu Decoction". The volatile oils, obtained by hydrodistillation from "Shao-Fu-Zhu-Yu Decoction" (SFZYD) and its constituent herbs with abundant volatile oil (Angelica sinensis, Ligusticum chuanxiong, Cinnamomum cassia, Foeniculum vulgare, Zingiber officinale), were chemically analyzed using GC-MS and bioassayed using oxytocin-induced uterine contraction assay in vitro. Then, a mathematic model relating the chemical compositions and their activities in inhibiting mice uterine contraction was established for hypothesis of the bioactive compounds based on chemometrics. As a result, nine compounds which might contribute to the inhibition of oxytocin-induced uterine contraction were selected, and the activities of some of them were further confirmed by our experiments and/or the literature. The data suggest that the developed method is helpful for screening bioactive components from complex mixtures, such as the extracts of TCM.