A novel concept of Q-markers: Molecular connectivity index.

BACKGROUND: Drugs derived from botany have been playing essential role in both clinical treatment and pharmaceutical industry, unfortunately our worry is still that its quality and therapeutic efficacy are inconsistent. Recently many scientists launched a new project on quality (Q)-marker of medicinal herbs, this study was thus designed to generate a novel concept of quality (Q)-markers: molecular connectivity index (MCI), and to test and verify the new concept of molecular connectivity index (MCI). METHODS: The first-order term (1χ) was selected to calculate and study quality (Q)-marker for TCM. Houttuynia cordata Thunb. (HCT) was adopted as a model to verify the hypothesis. Volatile oils of HCT were determined using gas chromatography-mass (GC-MS). SIMCA 13.0 and SPSS 21.0 were used to deal with the data. RESULTS: The minimum of the MCI values was 1.273, belonging to the peak 15, but the maximum (12.822) belonged to the peak 34, and the average value of fifty volatile oils was 5.798. The results demonstrated that MCI was the principle component, and monoterpenoid and sesquiterpenoid were also the principle components in oils. Fig. 2a shows peak 5, 24, 34 were the significant ingredients, while Fig. 2b shows peak 2, 5, 24 were the significant components. CONCLUSION: The data demonstrated that MCI was associated with the structure of molecules and the therapeutic efficacy, MCI could directly exhibit the relationship between ingredients and effectiveness of Traditional Chinese Medicine (TCM). So MCI could be a potential and promising parameter for quality (Q)-marker. Therefore, MCI may be developed as a novel potential concept to control the quality of TCM.

Lianqinjiedu decoction attenuates LPS-induced inflammation and acute lung injury in rats via TLR4/NF-κB pathway.

Acute lung injury (ALI) and its severe form acute respiratory distress syndrome remain the leading cause of morbidity and mortality. LianQinJieDu (LQJD), which is a traditional Chinese medicine, has been clinically used for antiviral drug. The present study investigated whether Lianqinjiedu(LQJD) ameliorates lipopolysaccharide(LPS)-induced acute lung injury in rats and aimed to determine the anti-inflammatory effects of LQJD. Rat model with ALI induced by intraperitoneal injection of LPS was treated by oral administration of LQJD. The recruitment of body temperature and the histopathology of lung tissue from all groups were evaluated to grade the severity of the inflammation. The inflammatory cytokine levels, including tumor necrosis factor-α (TNF-α)and interleukin-6 (IL-6), were examined by ELISA assay, and the TLR4 and NF-κBp65 expression levels were evaluated by Real time-PCR and western blotting. It was observed that LQJD reduced the LPS-induced body temperature, inflammatory cytokines level, and lung injuries, and blocked the activation of TLR4/NF-κBp65 signaling in lung tissue. This study demonstrates that LQJD has a protective effect on LPS-induced inflammatory rats through the signaling pathway of TLR4 and NF-κBp65.

[Characteristics of supramolecular imprinting template on liver meridian tropism of traditional Chinese medicine based on molecular connectivity index].

The molecular connectivity index was adopted to explore the characteristics of supramolecular imprinting template of herbs distributed to liver meridian, in order to provide scientific basis for traditional Chinese medicines(TCMs) distributed to liver meridian. In this paper, with "12th five-year plan" national planning textbooks Science of Traditional Chinese Medicine and Chemistry of Traditional Chinese Medicine as the blueprint, literatures and TCMSP sub-databases in TCM pharmacology of northwest science and technology university of agriculture and forestry were retrieved to collect and summarize active constituents of TCM distributed to liver meridian, and calculate the molecular connectivity index. The average molecular connectivity index of ingredients distributed to liver meridian was 9.47, which was close to flavonoid glycosides' (9.17±2.11) and terpenes (9.30±3.62). Therefore, it is inferred that template molecule of liver meridian is similar to physicochemical property of flavonoid glycosides and terpenes, which could be best matched with imprinting template of liver meridian.