A target and nontarget strategy for identification or characterization of the chemical ingredients in Chinese herb preparation Shuang-Huang-Lian oral liquid by ultra-performance liquid chromatography-quadrupole time-of-flight mass spectrometry.

A target and nontarget strategy based on in-house chemical components library was developed for rapid and comprehensive analysis of complicated components from traditional Chinese medicine preparation Shuang-Huang-Lian oral liquid. The sample was analyzed by ultra-performance liquid chromatography-quadrupole time-of-flight mass spectrometry using generic acquisition parameters. Automated detection and data filtering were performed on the UNIFI™ software and the detected peaks were evaluated against an in-house library. As a result, a total of 170 chemical components (110 target compounds and 60 nontarget ones) were identified or tentatively characterized, including 54 flavonoids, 30 phenylethanoid glycosides, 16 iridoid glycosides, 14 lignans, 32 organic acids, 19 triterpenoid saponins and five other types of compounds. Among them, 44 compounds were further confirmed by comparison with reference standards. It was demonstrated that this systematical approach could be successfully applied for rapid identification of multiple compounds in traditional Chinese medicine and its preparations. Furthermore, this work established the foundation for the further investigation on the metabolic fates of multiple ingredients in Shuang-Huang-Lian oral liquid.

Rapid characterization of Ziziphi Spinosae Semen by UPLC/Qtof MS with novel informatics platform and its application in evaluation of two seeds from Ziziphus species.

A strategy for rapid identification of target and non-target components from traditional Chinese medicines (TCMs) extracts were proposed by utilizing the UNIFI informatics platform for the computer-assisted UPLC/Qtof MS data analyses. Ziziphi Spinosae Semen (ZSS) contains various bioactive chemical ingredients, such as flavonoids, saponins, alkaloids and terpenes. Currently, there is no method that allows rapid and comprehensive identification of these multiple components. The rapid identification of chemical components in ZSS was successfully achieved with this strategy. As a result, 60 target components were identified and 53 non-target components were characterized. Among them, chemical structures of 40 new components were deduced based on their characteristic MS fragmentation patterns. In addition, the chemical ingredients of Ziziphi Mauritianae Semen (ZMS), which is often used as substitution of ZSS, were also investigated with the same strategy. A total of 132 chemical components were identified from these two plants, including 7 additional non-target new components. It demonstrated that this strategy not only facilitated an efficient protocol for the screening and identification of target components, but also offered a new perspective on discovering non-target components in TCMs or other herbal medicines. Furthermore, 48 components were selected for semi-quantitative analyses to evaluate the difference in chemical ingredients between these two seeds of Ziziphus species. The results showed that ZSS enriched many saponins, while ZMS contained few saponins. On the contrary, many cyclopeptide alkaloids could be detected in ZMS with high content, but rare in ZSS. These results can be used for the differentiation between ZSS and its adulterant (ZMS), and also to set a scientific foundation for the establishment of quality control of ZSS.

[Qualitative analysis of chemical constituents in Si-Wu Decoction based on TCM component database].

In order to clarify the chemical constituents of Si-Wu Decoction rapidly and holistically, we analyzed the ethanol extract of Si-Wu Decoction by UPLC/Q-TOF-MSE and UNIFI which based on traditional Chinese medicine database, the probable structures of 113 compounds were identified. The results show that this method can rapidly and effectively characterize the chemical compounds of Si-Wu Decoction and provide a new solution for identification of components from complex TCM extract.

Two new sesquiterpene derivatives from Chinese eaglewood.

Two new sesquiterpene derivatives, (+)-8ß-hydroxy-longicamphenylone (1) and 11ß-hydroxy-13-isopropyl-dihydrodehydrocostus lactone (2), were isolated from Chinese eaglewood. Their structures were elucidated on the basis of spectroscopic analyses including HR-ESI-MS, (1)H and (13)C NMR, DEPT, (1)H-(1)H COSY, HSQC, HMBC, and NOE. The two compounds exhibited potent anti-depressant activity in vitro by inhibiting [(3)H]-5-HT reuptake in rat brain synaptosomes by 54.8% and 51.9%, respectively, at 10 µM.

Neolignans and sesquiterpenes from cell cultures of Stellera chamaejasme.

Two new neolignans (1, 2) and six sesquiterpenes (3- 8) were isolated from the cell cultures of Stellera chamaejasme. Their structures and absolute configurations were elucidated by extensive spectroscopic and computational methods. Compound 4 exhibited significant protective effects against CCl (4)-induced hepatotoxicity in HepG2 cells, reducing aspartate aminotransferase release by 29.49 % at 10 µM. These compounds have not been isolated from plant material, which implies that in vitro plant cell cultures may offer alternative and effective sources of bioactive natural compounds.

[Chemical constituents from cell suspension cultures of Cudrania tricuspidata].

Ten compounds were isolated and purified from cell suspension cultures of Cudrania tricuspidata with silica-gel column chromatography, semi-preparative HPLC and Sephadex LH-20. On the base of their physicochemical properties and spectral data, their structures were identified as 1, 3, 5-trihydroxy4-(3, 3-dimethylallyl) xanthone (1), wighteone (2), 6-prenylapigenin (3), licoflavone C(4), cudraflavanone C(5), erythrivarone A (6), derrone (7), carthamidin (8), genistein (9) and aromadendrin (10). Among them, compounds 2-10 were flavonoids, and compound 1 was a xanthone which was isolated from the plant for the first time.

Tricycloalternarene derivatives produced by an endophyte alternaria alternata isolated from Maytenus hookeri.

A new tricycloalternarene derivative, named tricycloalternarenal (1), together with three known compounds was isolated from the cultures of Alternaria alternata, an endophytic fungus in the leaves of the plant Maytenus hooker! (Celastraceae). Structure of 1 was established as (2E)-6-(3, 3a, 5, 6, 7, 8, 9, 9a-octahydro-5-hydroxy-3a-methyl-8-oxo-cyclo-penta[b]chromen-1-yl)-2-methylhept-2-enal by spectroscopic methods, including 2D-NMR experiments. The remaining compounds were determined as tricycloalternarene-3b (2), alterperylenol (3), and dihydroalterperylenol (4).