Study on anticoagulant material basis and mechanism of Trichosanthis Semen and its shell and kernel based on spectrum-effect relationship integrated molecular docking / 中国中药杂志

This study explored the anticoagulant material basis and mechanism of Trichosanthis Semen and its shell and kernel based on spectrum-effect relationship-integrated molecular docking. High performance liquid chromatography(HPLC) fingerprints of Trichosanthis Semen and its shell and kernel were established. Prothrombin time(PT) and activated partial thromboplastin time(APTT) in mice in the low-and high-dose(5, 30 g·kg~(-1), respectively) Trichosanthis Semen, the shell, and kernel groups were determined as the coagulation markers. The spectrum-effect relationship and anticoagulant material basis of Trichosanthis Semen and its shell and kernel were analyzed with mean value calculation method of Deng's correlation degree(MATLAB) and the common effective component cluster was obtained. Then the common targets of the component cluster and coagulation were retrieved from TCMSP, Swiss-TargetPrediction, GenCLiP3, GeneCards, and DAVID, followed by Gene Ontology(GO) term enrichment and Kyoto Encyclopedia of Genes and Genomes(KEGG) pathway enrichment of the targets. The main anticoagulant molecular mechanism of the component cluster was verified by SYBYL-X 2.1.1. The spectrum-effect relationship of Trichosanthis Semen and its shell and kernel was in positive correlation with the dosage. The contribution of each component to anticoagulation was not the same, suggesting that the material basis for anticoagulation was different, but they have common effective components(i.e. common material basis), such as adenine(peak 3), uracil(peak 4), hypoxanthine(peak 6), xanthine(peak 9), and adenosine(peak 11). Network pharmacology showed that these components can act on multiple target proteins such as NOS3, KDR, and PTGS2, and exert anticoagulant effect through multiple pathways such as VEGF signaling pathway. They involved the biological functions such as proteolysis, cell component such as cytosol, and molecular functions. The results of molecular docking showed that the binding free energy of these components with NOS3(PDB ID: 1 D0 C), KDR(PDB ID: 5 AMN), and PTGS2(PDB ID: 4 COX) was ≤-5 kJ·mol~(-1), and the docking conformations were stable. Spectrum-effect relationship-integrated molecular docking can be used for the optimization, virtual screening, and verification of complex chemical and biological information of Chinese medicine. Trichosanthis Semen and its shell and kernel have the common material basis for anticoagulation and they exert the anticoagulant through multiple targets and pathways.

Analysis of quality markers based on efficacy and material base of different medicinal parts of Trichosanthes kirilowii / 中草药

Different parts of Trichosanthes kirilowii can all be used as medicines, including the fruits (Trichosanthis Fructus), pericarps (Trichosanthis Pericarpium), seeds (Trichosanthis Semen) and roots (Trichosanthis Radix). Modern research has confirmed that the main active ingredients of Trichosanthis Pericarpium are flavonoids and amino acids; Trichosanthis Semen mainly contains terpenoids and sterols; Trichosanthis Radix mainly contains protein, steroids and polysaccharides. And the pharmacological effects of various medicinal parts are also different. This paper summarizes the traditional efficacy, chemical composition and modern pharmacological effects of different medicinal parts of T. kirilowii, analyzes the relationship between them, so as to analyze and predict the quality marker of T. kirilowii.

Comprehensive quality evaluation of medicinal parts of Trichosanthes kirilowii from different populations / 中草药

Objective: To analyze the quality of medicinal parts of Trichosanthes kirilowii from different populations and to establish a new method to evaluate the medicinal material quality. Methods: Contents of protein, flavonoids, and polysaccharide were analyzed by AA3 Continuous Flow, ultraviolet-visible spectrophotometry, and sulfuric acid-phenol. The 3, 29-dibenzoyl rarounitriol (3, 29-DR) content in Trichosanthis Semen and the cucurbitacin bcontent in Trichosanthis Radix were determined by RP-HPLC. In addition, the quality of medicinal materials was evaluated by the principal components analysis (PCA) and cluster analysis. Results: The quality of Trichosanthis Semen was the best in T. kirilowii from Henan Anyang-Liyuan with highest contents of 3, 29-DR and protein; Shanxi Jiang County T. kirilowii can be better used as Trichosanthis Pericarpium with higher contents of protein and polysaccharide; T. kirilowii from Anhui Yuexi-Heidapian could be regarded as Trichosanthis Radix for cultivating, because of higher protein content, lower starch content, and medium cucurbitacin bcontent. Conclusion: The PCA and cluster analysis are effective in evaluating the medicinal material quality. The newly established model will bring the significant benefits for evaluating the quality of T. kirilowii.