RESUMEN
The present work is to analyze the HPLC fingerprints of mulberry-sourced materials(Mori Ramulus, Mori Folium, Muri Cortex, Mori Fructus) using the fingerprint division total statistical moment method and information entropy, and to study the diffe-rences of the chemical components and the overall characteristics of the imprinting template in different parts of mulberry-sourced medicinal materials, so as to provide the basis for finding the effective substances in response to "homologous and different effect" of mulberry(Morus alba). The fingerprints of 24 batches of mulberry-related materials, such as Mori Ramulus, Mori Folium, Muri Cortex, Mori Fructus, were established, and the similarities and differences of the fingerprints were analyzed by calculating the division total statistical moment parameters and information entropy. The AUC_T, MCRT_T, VCRT_T and H values of 24 batches of mulberry-sourced materials were less than 0.05, with significant difference. Among them, all samples showed absorption peaks within 3-11, and 20-24 min, indicating that the four types had the identical or similar chemical composition in the same time period. After 34 min, none of the four types showed absorption peaks. Greater VCRT_T value of the fingerprints of the four kinds was observed at the retention time ranges of 3-4, 16-18, 25-27, and 31-32 min, indicating that the components of the four kinds were significantly different in these time periods; and VCRT_T value of the mulberry was significantly higher than that of the other three kinds of medicinal materials at the retention time windows of 3-4 and 15-17 min; the VCRT_T value of the mulberry white skin was significantly higher at the time windows of 8-10 and 28-30 min; the VCRT_T value of all four kinds was significantly higher within 21-23 min, indicating that the four herbs contain the same or similar components in the chromatogram during this period, but there may be significant differences between the content and the proportion. In addition, the information entropy of mulberry branches is the largest at 7-12, 23-27 min, and that of mulberry fruits is the largest at 2-8 min, which indicates that the components of mulberry branches and mulberry fruits respond greatly in the corresponding period of time, which is also the main peak period of their chemical components. For the chemical components and corresponding efficacy here. The results showed that there are significant differences in the components and contents of mulberry-sourced medicinal materials. The division total statistical moment and information entropy of the total amount of segments can be used to analyze the differences in the components of "homology and different effects", which could provide a more comprehensive analysis method for the determination of quality markers.
Asunto(s)
Cromatografía Líquida de Alta Presión , Entropía , Frutas , Morus , Hojas de la PlantaRESUMEN
Objective: To optimize the condition of the fingerprint of the classic prescription Shentong Zhuyu Decoction (SZD) by the principle of information entropy maximization. Methods: The chromatographic fingerprint was obtained with Acquity UPLC HSS T3 column (100 mm × 2.1 mm, 1.8 μm) and gradient eluted with acetonitrile and 0.4% phosphoric acid aqueous solution; The flow rate was 0.6 mL/min, and the column temperature was maintained at 40 ℃; The detection wavelengths were set at 190-400 nm, and the injection volume was 1 μL, and calculate the information entropy to optimize the wavelength of maximizing the information entropy of the fingerprint of SZD, under the optimal wavelength, investigate the mobile phase, column temperature, flow rate, sample volume, select the optimal conditions based on the principle of maximizing the information entropy, and carry out the fingerprint study of 15 batches of SZD under the optimal conditions. Results : Under the principle of information entropy maximization, the optimal conditions of the fingerprint of SZD were as follows: the detection wavelength was 235 nm, and gradient eluted with acetonitrile and 0.4% phosphoric acid aqueous solution; The flow rate was 0.4 mL/min, and the column temperature was maintained at 40 ℃, the injection volume was 3 μL; The absolute and relative entropy was the largest. The total statistical moment similarity of 15 batches of SZD fingerprints ranged from 0.882 8 to 0.995 3. The RSD values of the total first-order moment and information entropy of the total amount were 5.40% and 2.25% respectively, all of which were less than 10%, indicating that the imprinting effect of the overall chemical structure of the multi-component system of traditional Chinese medicine was stable. Conclusion: When the number and area of chromatographic peaks reach the best characterization, the information entropy is the largest. At this time, the number of peaks is high, the shape of peaks is better, the resolution is good, the number of theoretical plates is higher, and the best condition of fingerprint can be determined. The principle of information entropy maximization can provide scientific basis for fingerprint optimization of traditional Chinese medicine and its compound prescription, and lay a foundation for quality control of classical formulas.
RESUMEN
Objective: To evaluate the HPLC fingerprints of Lonicerae Japonicae Flos and Lonicerae Flos by total statistical moment analysis,in order to provide a basis for studying the nature of the "heterologous effect" phenomenon. Method: HPLC fingerprints of Lonicerae Japonicae Flos and Lonicerae Flos were established,and the statistical moment parameters and similarity were evaluated by total statistical moment method. Result: According to the total statistical moment parameters of the 10 batches of Lonicerae Japonicae Flos samples, RSDs of AUCT,λT, σT2 were 27.537%,1.685%,and 8.346%. According to the total statistical moment parameters of the 10 batches of Lonicerae Flos samples, RSDs of AUCT, λT, σT2 were 14.752%,2.155% and 2.882%. The similarity of 10 batches of Lonicerae Japonicae Flos fingerprints was above 0.92,and the similarity of 10 batches of Lonicerae Flos were above 0.93. The 10 batches of Lonicerae Japonicae Flos and the 10 batches of Lonicerae Flos fingerprints were compared,and the similarity was above 0.84. Conclusion: According to the results,the similarity of the Lonicerae Japonicae Flos and Lonicerae Flos fingerprints was very high,which indicated a similarity in chemical composition and composition ratio between Lonicerae Japonicae Flos and Lonicerae Flos. This may be a prerequisite for the phenomenon of "heterologous effects".
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Molecular dynamics simulation of the interaction between the Tenebrio molitor alpha-amylase and its inhibitor at different proportion of crystal water was carried out with OPLS force field by hyperchem 7.5 software. In the correlative study, the optimal temperature of wheat monomeric and dimeric protein inhibitors was from 273 K to 318 K. The the average temperature of experimentation is 289 K. (1) The optimal temperature of interaction between alpha-amylase and its inhibitors was 280 K without crystal water that was close to the results of experimentation. The forming of enzyme-water and inhibitor-water was easy, but incorporating third monomer was impossible. (2) Having analyzed the potential energy data, the optimal temperature of interaction energy between alpha-amylase and its inhibitors covering 9 : 1, 5 : 5, 4 : 6, and 1 : 9 proportion crystal water was 290 K. (3) We compared the correlative QSAR properties. The proportion of crystal water was close to the data of polarizability (12.4%) in the QSAR properties. The optimal temperature was 280 K. This result was close to 289 K. These findings have theoretical and practical implications.