ABSTRACT
To virtual screen the compound of Chicory combined with the concentrative nucleoside transporter 2 (CNT2) in molecular docking technology.The homology model of hCNT2 was produced, and then the Vina software was employed to virtual screen the Chicory compound combined with CNT2. Compared with 7,8,3'-trihydroxyflavone, a CNT2 inhibitors, 23 score higher chicory compounds were hit.Meanwhile, the ten top compounds have been revealed that play important role in decrease the uric level. The bioactivity to CNT2 needs to be investigatedin experiment. CNT2 may be a potential target of chicory, which decreases the absorption of purine nucleoside in intestinal tract.
ABSTRACT
Human xanthine oxidase is considered to be a target for therapy of hyperuricemia. Cichorium intybus is a Chinese plant medicine which widely used in Xinjiang against various diseases. In order to screen the inhibitors of xanthine oxidase from C. intybus and to explore main pharmacological actions of cichory a compound collection of C. intybus was built via consulting related references about chemical research on cichory. The three-dimensional crystal structure of xanthine oxidase (PDB code: 1N5X) from Protein Data Bank was downloaded.. Autodock 4.2 was employed to screen the inhibitors of xanthine oxidase from cichory 70 compounds were found to possess quite low binding free energy comparing with TEI (febuxostat). C. intybus contains constituents possessing potential inhibitive activity against xanthine oxidase. It can explain the main pharmacological actions of cichory which can significantly lower the level of serum uric acid.
Subject(s)
Humans , Cichorium intybus , Chemistry , Databases, Protein , Drugs, Chinese Herbal , Chemistry , Enzyme Inhibitors , Chemistry , Molecular Docking Simulation , Molecular Structure , Xanthine Oxidase , MetabolismABSTRACT
OBJECTIVE: To understand the thermal stability, mechanism and kinetics of thermal decomposition of brivudine (BVDU). METHODS: The thermal decomposition process of BVDU was studied by means of thermogravimetry (TG), differential scanning calorimetry (DSC), and thermogravimetric analysis coupled with Fourier transform infrared spectroscopy (TGA-FTIR). The infrared spectra of BVDU, its gaseous products and remainders of thermal decomposition at various temperatures were determined. The molecular bond orders were calculated by GAMESS program of quantum chemistry, and the mechanism of the thermal decomposition of BVDU is discussed. The parameters of thermal decomposition kinetics, such as activation energy Es and pre-exponential factor A, were obtained by using Ozawa method. The prospective lifetime of BVDU was estimated by using Dakin equation. RESULTS: The thermal decomposition of BVDU is a three-stage process. Disconnection of the C-N bond between thymine ring and tetrahydrofuran ring occurrs in the initial step of the decomposition. In nitrogen atmosphere, the average Ea and A of the first stage are 171.1 kJ·mol-1 and 2.630×10 min-1 respectively. In air atmosphere, the corresponding Ea and A are 152.9 kJ·mol-1 and 1.660×10 min-1 respectively. CONCLUSION: The thermal property of BVDU is quite stable in the routine temperature.
ABSTRACT
<p><b>OBJECTIVE</b>Plant metabolomics combined with GC-MS was used to investigate metabolic fingerprinting of Tussilago farfara at different growth stages.</p><p><b>METHOD</b>Dried Samples were extracted by two-phase solvent system to obtain polar and nonpolar parts, which were subjected to GC-MS analysis. Metabolites were identified by NIST data base search and comparison with the authentic standards. The data were introduced into SIMCA-P 11.0 software package for multivariate analysis after pretreatment.</p><p><b>RESULT</b>Fifty-four metabolites were identified, including 35 polar metabolites and 19 nonpolar compounds. The score plot for PCA showed clear separation of the different development stages of flower buds of T. farfara, showing a trend of gradual change. Samples of October, November, December were in close proximity on the plot, indicating that the metabolome of these three periods was similar, samples from September (early development) and March (after flowering) were far away, showing big chemical differences. Content comparison results of some representative metabolites reveals that, the content of proline, lysine and linoleic acid increased gradually to the highest in the medium term, but sharply decreased to the lowest after flowering; the content of malic acid and citric acid were the lowest in the medium term; sucrose content decreased gradually, and then reached the lowest level after blooming.</p><p><b>CONCLUSION</b>It is obvious that metabolites of the early development and flowering stage were quite different with those of the traditional harvest time, suggesting that they can not be used as traditional medicine. This study will provide a research basis for harvest time determination and bioactive compounds of T. farfara.</p>