| Toxic drugs often have a unique effect on incurable diseases, and are used after process, which functions in decreasing toxicity and increasing efficacy, in clinic. This phenomenon is the clinical characteristics of TCM. To clarify the processing mechanism of toxic Chinese medicine is not only the key and difficult problems in specifying processing technology, improving quality standards and reducing clinical adverse reactions, but also will be the key step of TCM to transit from the experience to science. Chinese medicine often plays a role in the efficacy of their complex compositions. During processing, the ingredients endure concocting hydrolysis, decomposition, reaction, and the non-reaction or response process take place between the main toxic ingredients, and which are of efficacy and pharmaco-dynamics of toxic components. Through monomer ingredient or constituent group of the processing conditions of the simulation pieces process, we can simplify complex issues to study the law of reaction in a simple environment, and gradually extend to the pieces of a whole processed, clearly processed up the process of composition variation, clarity pieces processing mechanism to provide a basis. Chinese medicine simulation process in the efficacy of TCM, toxic components, or components, simulation piece process condition, processing, composition changes before and after processing of the study, the combination of pharmacology and toxicology experiments provide the basis for the study, to clarify the mechanism of pieces process. Monkshood and Aconitum were widely used in clinical application of toxic drugs. Their composition-toxicology-pharmacology are more clearly studied, but decreasing toxicity and increasing efficacy of process is unclear. It can be stated more clearly using quantum chemistry calculation methods combined with high performance liquid chromatography-mass spectrometry and other modern analytical techniques changes in the process of TCM process. This paper tried to provide new ideas and methods.This paper analyzed the diester alkaloids in the different simulation process under the conditions of the reaction products, predicted and verified the unknown structure of the product using quantum chemical calculations, and suggested the course of the reaction mechanism and the calculation of reaction, the composition variation through the analysis of raw aconite pieces in the process of concocting clear experimental and theoretical computer simulation. There were in-depth analysis to explain the decreasing toxicity and increasing efficacy. The main contents are as follows:1 A simulation process study in different solventsSeveral different reaction products were found during aconitine heated in water at different times of chromatography, by hydrolysis, decomposition reaction, aconitine to produce a variety of products. And product content is inconsistent with the laws of time. The benzoyl aconitum is the main product, but the trend of aconitine is not in correlates with the reaction equilibrium, and with time, the product gradually reduced. LC-MS identified three kinds of hydrolysis and the structure of the decomposition products. Obvious of the decomposition rate hypaconitine aconitine in water is obviously slower than aconitine. The benzoyl hypaconitine is the main product, but two trends are not proportional to the benzoyl aconitine extended over time to increase slower, faster, and reduce the speed of hypaconitine reactions continue to occur during the heating process, benzoyl Aconitum original alkali to generate speed and there are differences in decomposition rate, showing a gradual deceleration increase in the trend of lower.4 compounds were identified using mass spectrometry.Heating at different times of aconitine in dilute ethanol and heated in water at different times of the chromatograms, and found that aconitine in dilute ethanol decomposition rate and similar in water, decomposed faster in the heating process to produce a variety of product, concocted the reaction equilibrium. Using mass spectrometry, five kinds of reaction products were identified, among them,8-ethoxy-14-benzoylmesaconine and 8-acetyl-14-ethoxymesaconine are the alcoholysis products of aconitine ethanol response characteristics of the product. Aconitine in dilute ethanol, heated at different times and aconitine have a similar reaction, ethanol is added to the heating of the product is more complex. Mass spectrometry identified five kinds of ingredients,8-ethoxy-14-benzoyl aconitine original base and 8-acetyl-14-ethoxy Aconitum two original alkali alcohol solution product of aconitine ethanol response characteristics of the product. Alcoholysis products found for monkshood, Aconitum Aconitum is toxic drugs and liquor concocted or preparation of tincture of the index components.Aconitine is heated in methanol at different times, and HPLC shows that the aconitine heated ingredients, after the LC-MS analysis showed that by heating occurs mainly in methanol alcoholysis reaction to generate 8-methoxy-14-benzoylaconice, is the aconitine reaction of methanol and the characteristics of the product. Hypaconitine detected in samples of methanol and water heating to the 8-methoxy-14-benzoyl hypaconine and two kinds of alcohol-methoxy-hypaconitine original alkali decomposition products. The discovery of these glycolysis products Aconitum genus Aconitum and other toxic drugs provided a basis for the choice of solvent in the determination of research.2 Composition change before and after processTo verify the simulation results, aconite sample before and after process were analyzed using LC-MS, there are 22 ingredients in the raw and processed pieces. During the process, 17 components were produced and 9 compounds were dispeared. According to the Aconitum structural characteristics of traditional Chinese medicine contained in the composition of Aconitum, monkshood, processed ingredients in the process of hydrolysis or decomposition of the law, that may ingredients after the processed ingredients and MS were predicted.3 Quantum chemical calculations of processed productBased on the structure identified by mass spectra and results of based on the results of simulation process, as well as quantum chemical calculations, reaction product structure and the reaction course were confirmed. To compare different basis sets DFT/B3LYP/6-31G (d) was identified. Gaussian calculations and Materials Studio are two ways to calculate the structure. The results show it is dehydrated aconitine. It is the same with paper reported in the literature, at the same time, dehydrated aconitine, dehydrated mesaconitine and dehydrated hypaconitine were calculated. Using Materials Studio software Dmo13 module, the GGA and BLYP were set, aconitine two-step hydrolysis reaction course was calculated, the intermediates and transition states and the reaction barrier were found.In summary, the reaction product of diester alkaloids were detected in water, dilute ethanol and methanol solvent using high performance liquid chromatography and mass spectrometry. The new features of the product generated by reaction were found by analysis the ethanol structure and variation of different products, to find a number of, methanol, compared to composition changes before and after processing of the aconite, processed up a variety of ingredients, using the method of quantum chemical calculations to further define the analog processed product structure, calculated aconitine of two-step hydrolysis reaction course, provide a basis for elucidating Aconitum Chinese medicine processing mechanism that can guide the toxic drugs of the Aconitum concocted process optimization and quality standards to improve. In this paper, the ideas and methods for the process mechanism of Chinese medicine was provided using experiment and theoretical calculation, simulation process and pieces process.
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