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Objective A “Compound-Target-Pathway-Disease” network of the anticancer effect of ailanthone was built through reverse molecular docking and network pharmacological technology to explore the underlying mechanism. Methods Ailanthone was submitted to PharmMapper and Kyoto Encyclopedia of Genes and Genomes (KEGG) bioinformatics software to predict the target proteins and related pathways respectively. The network of “Compound-Target-Pathway-Disease” was constructed and analyzed by using Cytoscape software. Results Data analysis showed that there were 102 potential targets of ailanthone for human target proteins, and 17 pathways are associated with tumors. Ailanthone played an anticancer role by acting MAP2K1, PI3KR1, EGFR, GRB2, MDM2, MET and other target genes, respectively. Among them, 18, 14, and 11 target genes were respectively enriched in pathways in cancer, proteoglycans cancer and prostate cancer pathway, and six target protein genes were enriched separately in the glioma, melanoma, endometrial cancer and non-small cell lung cancer pathways through regulating signaling pathways such as Cytokine-cytokine receptor interaction, PI3K-Akt signaling pathway, and PPAR signaling pathway. Conclusion Research suggests that ailanthone can be considered as a promising new potential drug for the treatment of some cancers such as prostate cancer, non-small cell lung cancer, glioma and melanoma, which also provides theoretical support for the research on the target of ailanthone in the treatment of cancer, pharmacological activity and clinical application.
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Aim To elucidate the structure-activity re-lationship between a new class of long chain chalcone compounds and tumor invasion. Methods The basic idea of the research was to enhance the specificity by prolonging the molecular structure. Based on the lead compound TSAHC, the thiophene was used as the main derivative at the carbonyl groups to obtain six new chalcones. Then we evaluated the anti-tumor activities of the compounds and the expression of key protein MMP-2 of the tumor invasion. Finally, six new com-pounds were docked to the protein by the SYBYL soft-ware. Results The structures of the six compounds were confirmed by H-NMR and MS. Among them, compound 2,3 showed fine capability to inhibit tumor invasion. The docking results also showed that the sul-fonamide and thiophene groups of the compounds had positive contribution to the target binding of the com-pounds. Conclusion Cell experiments and molecular docking show that the long chain modification of chal-cone by using thiophene as a derivative group can sig-nificantly enhance the anti-tumor invasion.
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OBJECTIVE: To study the chemical constituents from the stems of Acorus tatarinowii Schott. METHODS: The chemical constituents were isolated from the 70% ethanol-soluble extract of the stems of Acorus tatarinowii Schott and purified by a series of column chromatography methods, including MCI, silica gel, Sephadex LH - 20, HPLC and so on, and their structures were identified by physical chemical constants and NMR techniques. RESULTS: A total of twelve compounds were isolated and identified as (7S, 8R) -4, 9'-dihydroxyl-3, 3'-dimethoxyl-7, 8-dihydrobenzofuran-1'-propylneolignan (1), (-) -lyoniresinol (2), dihydrocubebin (3), evofolin B(4), (+) -icariol A2 (5), β-sitosterol(6), (+) -13-hydroxyspathulenol(7), aromadendrane-4β, 10β-diol(8), anomallenodiol( 9), (9CI) -cis-4-(3, 4-dihydroxy-2, 6, 6-trimethyl-1-cyclohexen-1-yl) -2-butanone (10), (3E) -rel-4-[(3R, 4S) -3, 4-dihydroxy- 2, 6, 6 -trimethyl-1-cyclohexen-1-yl]-3-buten-2-one(11), and ixerol B(12), respectively. CONCLUSION: Compounds 2 - 4 and 7 - 12 are isolated from the genus Acorus for the first time, and compound 5 is isolated from this plant for the first time.
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OBJECTIVE: To identify rapidly the chemical constituents in Tanreqing injection and Tanreqing capsules by ultra-performance liquid chromatography with quadrupole-time-of-flight mass spectrometry (UPLC/Q-TOF-MSE). METHODS: The separation was performed on a Waters Acquity UPLC BEH C18 column (1.0 mm × 100 mm, 1.7 μm) with acetonitrile-0.1% formic acid as mobile phase in gradient elution. ESI ion source was employed in negative ion mode. The differences of chemical compositions between the two preparations and the sources of these compounds were illustrated based on their retention time, accurate mass measurements and the mass fragments by comparison with those in the literature or database and the reference standards. RESULTS: A total of 111 compounds including 13 unknown components were identified or tentatively characterized. Among these compounds, 14 were derived from Scutellariae Radix (SR) intermediate, 36 were from Bear Bile Powder(BBP) intermediate, 7 were from Caprae Hircus Cornu(CHC) intermediate, 34 were from Lonicerae japonicae Flos(LJF) intermediate and 22 were from Forsythiae Fructus(FF) intermediate. Moreover, quinic acid and rutin were simultaneously detected in LJF and FF intermediates, 28 constituents were unambiguously confirmed by their reference standards. However, 71 compounds were observed both in injection and capsules, while 24 compounds were only found in Tanreqing injection and 16 compounds only in the capsules. CONCLUSION: The differences of chemical constituents between Tanreqing injection and capsules are effectively characterized by UPLC/Q-TOF-MSE method, which will facilitate the quality control of the two preparations.
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OBJECTIVE: To prepare mesoporous silica nanoparticles (MSNs) modified by targeted ingredients to improve the tumor cell lethality of antitumor drugs. METHODS: MSNs were prepared by template-hot water method, and modified with amino group and polyethyleneimine. The nano-carriers were characterized by their morphology, particle size and infrared absorption. Meanwhile, the intracellular uptake and in vitro antitumor activity of MSNs were evaluated on human breast carcinoma cell line (MCF-7). RESUTLS Three kinds of nanoparticles, MSNs, MSNs-NH2 and MSNs-PEI were all spherical, with mean diameters of (65±19), (77±17) and (117±21) nm, respectively. Infrared spectrum and differential thermal analysis RESULTS: indicated that the functional groups were linked onto the surface of MSNs, and slower drug release was observed for MSNs-NH2 and MSNs-PEI. Moreover, the cellular uptake of three nanoparticles were 2.05, 2.89, and 2.63 times higher than free doxorubicin, and the cytotoxicity activity against MCF-7 cells were 1.77, 2.21, and 2.19 times, respectively. CONCLUSION: The preparation method can be used to prepare MSNs nano-carriers. MSNs-NH2 and MSNs-PEI have improved carrier property and antitumor activity.