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Objective: To screen the potential type II 5α-reductase inhibitors from active ingredients of traditional Chinese medicine (TCM) based on molecular docking and molecular dynamics (MD) simulation technology. Methods: The molecular docking was used to screen 26 monomer compositions from TCM. Based on the docking results, MD was performed to evaluate the binding strength of compounds with protein. The binding free energy of the system was calculated using the MM/PBSA method. The in vitro micro-reaction system was used to investigate biological activity. Results: The binding energies of 26 monomer compositions from TCM to type II 5-alpha Reductase were different. Among them, ligustroflavone, safflower yellow and hinokiflavone have low binding energies to type II 5-alpha reductase, and their binding abilities were strong. The molecular dynamics simulation results are consistent with the docking results (binding capacity: ligustroflavone-protein > safflower yellow-protein > hinokiflavone-protein). The three components ligustroflavone, safflower yellow and hinokiflavone have a certain inhibitory activity on type II 5α-reductase with the IC50 value of (42.12 ± 3.83), (69.06 ± 6.35), and (191.28 ± 5.90) μmol/L, respectively. Conclusion: Among the screened 26 monomer compositions, ligustroflavone, safflower yellow and hinokiflavone have the potential to be used in the study of treatment and prevention of androgen-dependent diseases, which provides a reference for further exploration and discovery of type II 5α-reductase inhibitors.
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Objective: To study the scientific connotation "carbonizing retains characteristics" of Platycladi Cacumen (PC). Methods: Chemical constituents of PC and Platycladi Cacumen Carbonisata (PCC) of different carbonizing degree were compared by HPLC characteristic chromatogram, and the chromatographic peaks were assigned; PC and PCC of different carbonizing degree and the characteristic components changed before and after being carbonized were used to compare the impact to hemostasis in vitro and inhibition of zebrafish cerebral hemorrhage. Results: Chemical compositions of PC were affected by different carbonizing degree, when carbonizing degree is moderate, the content of myricitrin, quercitroside, isoquercitroside, amentoflavone and hinokiflavone original in PC were significantly reduced and the amount of quercetin and kaempferol which were newly produced were higher. In vitro hemostatic experiments showed that compared with the blank group, the APTT and FIB of PC which was carbonized moderately were significantly different (P < 0.01) and TT was significantly different (P < 0.05). It also had obvious inhibition effect on zebrafish cerebral hemorrhage when the concentration of PC carbonized moderately was 50 μg/mL (P < 0.01). The enhanced hemostasis was significantly related to newly produced compositions quercetin and kaempferol. Conclusion: Chemical compositions of PC changed significantly after being carbonized and the hemostatic effect was enhanced,which were related to the processing degree. The scientific connotation and traditional processing requirements of "carbonizing retains characteristics" was preliminarily analyzed when the carbon medicine was processed by this study, which provides a certain idea for the research on traditional processing theory of carbon medicine.
RESUMEN
To establish an HPLC method for the determination of myricetrin, quercitrin, myricetin, quercetin, kaempferol, amentoflavone and hinokiflavone in Cacumen Platycladi and processed Cacumen Platycladi, and compare the difference before and after the processing. Methods:The method described in Chinese pharmacopoeia was used in the processing. The chromato-graphic column was Welch Ultimate LP-C18 (250 mm × 4. 6 mm,5 μm),the mobile phase was methanol and 0. 2% phosphoric acid with gradient elution, the detection wavelength was 330 nm, and the flow rate was 1 ml·min-1 . The column temperatuhe was 35℃, the injection volume was 20μl. Results:The linear relationship respectively of myricetrin, quercitrin, myricetin, quercetin, kaempfer-ol, amentoflavone and hinokiflavone was good(r≥0. 999 0). The average recovery was within the range of 97. 6%-101. 1% (RSD≤1. 14%, n=6). The content of myricetrin, quercitrin, amentoflavone and hinokiflavone in Cacumen Platycladi was reduced after the processing, and the content of quercetin and kaempferol was increased after the processing. Conclusion: The method is simple,and can be used in the determination of Cacumen Platycladi and its processing product. The results of the content show that the flavones in Cacumen Platycladi can be changed by the processing.