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OBJECTIVE：To investigate the composition-activity relationship of the antioxidant active component in essential oil of Lavandula angustifolia from Xinjiang. METHODS ：Antioxidant activity of essential oil of L. angustifolia was evaluated with 1，1-diphenyl-2-picrylhydrazyl（DPPH）free radicals scavenging method. GC-MS combined with retention index were adopted to qualitatively analyze the compounds. The relationship of chemical components with antioxidant activity of essential oil of L. angustifolia was analyzed by principal component analysis （PCA） and partial least squares analyses （PLS）. The variable importance in projection （VIP＞1）was used to screen the components which had great contribution to the elimination of DPPH free radical. RESULTS ：The IC 50 values of essential oil in 9 batches of L. angustifolia from 3 different varieties was 4.82-9.88 mg/mL，IC50 of France blue was 6.66-8.58 mg/mL，IC50 of H- 701 and Xinxun- 4 were 4.82-7.73 mg/mL and 9.55-9.88 mg/mL，respectively. A total of 40 chemical components were identified of essentil oil in 9 batches of L. angustifolia . Results of PCA analysis showed that accumulative variance contribution rate of former 2 main components was 81.8％；9 batches of samples were divided into 3 regions， and different varieties were classified into one category ；the characteristic variable components of the essential oil of French blue samples were lavandulyl acetate corresponding to peak 32 and trans- β-ocimene corresponding to peak 9；the characteristic variable components of the essential oil of H- 701 samples were linalool corresponding to peak 16，linalyl acetate corresponding to peak 30 and terpinen- 4-ol corresponding to peak 21；the characteristic variable components of the essential oil of Xinxun- 4 samples were eucalyptol corresponding to peak 8，camphor corresponding to peak 18 and 2-borneol corresponding to peak 20. The compound with the greatest antioxidant activity was linalool corresponding to peak 16 （VIP＝2.940 0），followed by terpenein- 4-ol corresponding to peak 21（VIP＝2.863 1），caryophyllene corresponding to peak 35（VIP＝2.570 8）and eucalyptol corresponding to peak 8（VIP＝2.115 8）. CONCLUSIONS ：The essential oil of L. angustifolia has certain antioxidant activity ，and H- 701 sample has higher antioxidant activity. Linalool corresponding to peak 16 is the most important component of essential oil of L. angustifolia in eliminating DPPH free radical.
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The discovery of active constituents of traditional Chinese medicine(TCM) faces multiple challenges, such as limited approaches to evaluate poly-pharmacological effects, and the lack of systematic methods to identify active constituents. Aimed at these bottleneck problems in the field, the present study intensively discussed the key scientific problems in the identification of active constituents of TCM, based on scientific methodologies including systematology, information theory, and synergetics. A comprehensive strategy is herein proposed to investigate the correlations between the chemical composition and biological activities of TCM, from macro-, meso-, and micro-scales. Moreover, in this study, we systematically proposed the methodology of the multimodal identification of TCM active constituents, and thoroughly constructed its core technologies. Its technical framework is suggested to be assessed by multimodal information acquisition, centered on multisource information fusion, and focused on interaction evaluation. Furthermore, the core technologies for the multimodal identification of active constituents of TCM were developed in this study, which is according to the characteristics of the exchanges of between TCM and biological organisms, in the aspects of material, energy and information. Finally, two examples of the application of the proposed method were briefly introduced. The proposed methodology provides a novel way to solve the bottlenecks in the study of active constituents of TCM, and lays the foundation for the multimodal study of TCM.
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Química Farmacêutica/métodos , Medicamentos de Ervas Chinesas/química , Medicina Tradicional Chinesa , Projetos de PesquisaRESUMO
Objective: To establish the composition-activity relationship (CAR) model based on study of chemical composition and relating proliferation inhibitory rate of Corydalis soxicola and recognize the anti-hepatic fibrosis active compounds of C. soxicola. Methods: Nine orthogonal C. soxicola extract were analyzed by HPLC, and 21 characteristic peaks were profiled. Anti-hepatic fibrosis activity was investigated by MTT assays on HSC-T6, and the potential active components were identified by scores plot and variable importance in projection (VIP) values by means of orthogonal partial least squares (OPLS) analysis, and the activities of identified components were verified by MTT and flow cytometry. LDH kit was used to detect the effect of dehydrocavidine, palmatine, and berberine on LDH activity. Results: The results showed that six peaks including peaks 13, 14, 16, 18, 19, and 20 were significantly related to anti-hepatic fibrosis activity among nine orthogonal extract from C. soxicola. Peaks 18, 19, and 20 were characterized as dehydrocavidine, palmatine, and berberine, respectively. MTT assay showed that dehydrocavidine, palmatine, and berberine with various concentration significantly inhibited the proliferation of HSC-T6 cells. It was also found in flow cytometry that the apoptotic rates of dehydrocavidine, palmatine, and berberine (0.10 mg/mL) on HSC-T6 were 42.12%, 42.22%, and 36.73%, respectively, which were obviously higher than that of control (1.69%, P < 0.01). No obvious cytotoxic effect was found when the final concentration of dehydrocavidine, palmatine, and berberine were less than 0.15, 0.10, and 0.10 mg/mL, respectively. Conclusion: In this study, it was for the first time found that dehydrocavidine, palmatine, and berberine in C. soxicola extract can effectively inhibit the proliferation and induce apoptosis of HSC-T6 based on composition-activity relationship, and there was no obvious cytotoxic effect of the effective concentration, which showed that they may be the active components with potential anti-hepatic fibrosis effect and have a certain security in the application in C. soxicola. At the same time, it also suggests that the research ideas based on CAR can provide an effective method for the identification of active components in natural plants.
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It is one of key scientific problems to identify the effective compounds in the study on new TCM. Because of the integrity of the effects of TCM, the diversity of constituents, the complexity of the targets and the unpredictability of the interaction among the components, the efficiency of the traditional efficacy substance research method is generally not high. Based on the research thought of quantitative composition-activity relationship, there are inevitable quantitative correlation between chemical compositions and its biological activity. The quantitative composition-activity relationship research is an effective method to detect the effective compounds. This article reviewed the common methods and technologies used in the quantitative composition-activity relationship research, with a purpose to provide some references for the study on basic effective components in TCM.