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ObjectiveBased on the supramolecular "imprinting template" theory， the autonomous action law of the component groups of Shentong Zhuyutang in the preparation process of medicinal materials-decoction pieces-formulas was studied to clarify the quantitative transfer law of its quality attributes. MethodUltra performance liquid chromatography（UPLC） fingerprint of Shentong Zhuyutang was established with mobile phase of 0.4% phosphoric acid aqueous solution（A）-acetonitrile（B） for gradient elution（0-2.5 min， 100%A； 2.5-6 min， 100%-96%A； 6-15 min， 96%-92%A； 15-25 min， 92%-88%A； 25-35 min， 88%-75%A； 35-50 min， 75%-65%A； 50-60 min， 65%-50%A； 60-65 min， 50%-30%A； 65-70 min， 100%A） and detection wavelength of 235 nm， and the total statistical moments， information entropy and primary feeding amount of fingerprint of medicinal materials， decoction pieces and benchmark samples were calculated. Dry extract rate of the benchmark samples， the transfer rates and the addition parameters of medicinal materials-decoction pieces-formulas were calculated. ResultSimilarities of the total statistical moments of UPLC fingerprint of 15 batches of medicinal materials and decoction pieces were>0.89， the relative standard deviations（RSDs） of information entropy of UPLC fingerprint of 12 medicinal materials and decoction pieces were<10%. RSDs of total first-order moment（MCRTT） and information entropy of Shentong Zhuyutang（medicinal materials） were 5.5% and 2.3%， while the RSDs of MCRTT and information entropy of Shentong Zhuyutang（decoction pieces） were 4.8% and 2.6%， respectively. The dry extract rate of 45 batches of Shentong Zhuyutang was 17.2%-20.2%. The transfer rate of medicinal materials to decoction pieces was within the range of data fluctuation， which was 70%-130% of the average value. The overall transfer rates of medicinal materials to decoction pieces and decoction pieces to benchmark samples were 101.8% and 83.0%， respectively. ConclusionThe quality properties of Shentong Zhuyutang benchmark samples can be studied by total statistical moment analysis and primary feeding amount analysis， which can confirm the supramolecular "imprinting template" theory to a certain extent.
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ObjectiveTo analyze the fingerprint of six pungent herbs based on the molecular connectivity index（MCI）and the matching frequency total statistical moment method， and to study the division and integration of the "imprinting template" of their volatile components， so as to find the common "imprinting template" characteristics of the pungent herbs. MethodThe volatile components of six pungent herbs were extracted by steam distillation， and their fingerprints were established by gas chromatography-mass spectrometry（GC-MS） with a programmed temperature increase（80 ℃ for 5 min， 5 ℃·min-1 to 200 ℃ for 5 min， 2 ℃·min-1 to 230 ℃ for 10 min）， a splitting ratio of 20∶1， an electron bombardment ion source（EI） and the detection range of m/z 35-650， and the average MCI and total statistical moment parameters of the fingerprints were calculated. Then the matching frequency method was used to classify， integrate and confirm the chromatographic peaks of the fingerprints of six pungent herbs. ResultThe average zero order， first-order and second-order MCI values of the volatile components of Pogostemonis Herba， Artemisiae Argyi Folium， Atractylodis Rhizoma， Asari Radix et Rhizoma， Magnoliae Flos and Schizonepetae Herba were 9.02， 5.28 and 5.05， respectively. The average values of peak number， total zero-order moment， total first-order moment and total second-order moment were 60， 169×107， 22.49 min and 36.82 min2， respectively. The 20 integrated imprinting templates were obtained by the matching frequency method for the six pungent herbs， among which three were common imprinting templates with the retention times of （25.97±0.21），（26.90±0.20），（31.64±1.24） min， respectively， and the representative components were valencene，β-elemene， caryophyllin， etc. ConclusionMCI combined the matching frequency total statistical moment can divide and integrate the characteristics of imprinting templates of six pungent herbs， and find their common chromatographic imprinting characteristics， which can provide a reference for the determination of effective substances of pungent herbs.
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In the era of artificial intelligence based on big data， data acquisition， storage and processing are more convenient， which provides a guarantee for accelerating the development of traditional Chinese medicine （TCM）， but it has not yet achieved organic integration with TCM theory. Based on preliminary research on the supramolecular "Qi chromatography" theory of TCM， combined with the current development trend of artificial intelligence， this paper analyzed the biological intelligence attribute of the function of TCM supramolecular "imprinting template"， in order to provide reference for the development of TCM drug innovation. Both the human body and Chinese materia medica are giant complex supramolecular bodies evolved from natural organisms. According to the "imprinting template"， the "social molecules" are controlled step by step to form the meridians and viscera. The interaction produces the original theory of TCM， in which the self-recognition， self-assembly， self-organization and self-replication of the "imprinting template" reflect the "intelligence" function attributes：the human body uses the "imprinting template" to self-identify and sense the ingredients of TCM， and store the memory information database in the meridian and collateral organs in the form of "imprinting template"， and then pass the "imprinting template". The comparison， analysis， and judgment of imprinting templates guide the self-assembly， self-organization and self-replication among "molecular society"， synthesize biological machines， produce biological functions， repair or strengthen biological supramolecular bodies， and present the most basic "intelligence" attribute. This suggests that the theory of theory-method-prescription-medicine of TCM is the weak embodiment of biological "intelligence"， while the human brain function is the strong embodiment of biological "intelligence". Since the intelligent function of supramolecular "imprinting template" runs through the natural world， artificial intelligence that can characterize the strong "intelligence" form of the human brain will also be integrated into all aspects of the natural world， suggesting the development direction of "intelligence" functionalization of drug innovation mode.
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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.
Assuntos
Cromatografia Líquida de Alta Pressão , Entropia , Frutas , Morus , Folhas de PlantaRESUMO
The safety of traditional Chinese medicine is affected by many factors, and the influence of exogenous harmful substances has been concerned and become a hot spot in recent years, especially heavy metals, pesticide residues and some other harmful substances. In order to explore the effects of non-soil and non-pesticide treatment on residues of these two harmful substances, the heavy metals and agricultural residues of Lilii Bulbus were detected, and the correlation of the data was analyzed. In this experiment, heavy metals and pesticide residues of Scrophulariae Radix were detected, and correlation analysis was conducted for their data. The mechanism of transport phase was interpreted with statistical moment similarity tool of total fingerprint by supramolecular chemistry theory. A large number of experimental data in this paper showed that heavy metals and pesticide contents in Lilii Bulbus basaltifolia had a positive correlation, which was closely related to supramolecular phenomena. Moreover, the similarity of fingerprints between Lilii Bulbus and Scrophulariae Radix suggested that Lilii Bulbus and Scrophulariae Radixa had a high selectivity in absorption of agricultural residues, which proved that the absorption of pesticides in Lilii Bulbus and Scrophulariae Radix from different habitats had the function of supramolecular imprinting template. It was considered that medicinal plant was a giant complex supramolecule with various levels of " imprinted template" . Heavy metals and agricultural residues were also involved in plant growth, forming an " imprinted template" for the formation of supramolecules between agricultural residues and heavy metals. After heavy metals and agricultural residues formed supramolecules, their liposolubility and permeability changed in varying degrees, and their transport in medicinal plants was promoted. Finally, the heavy metal supramolecules of pesticides were absorbed, distributed, aggregated and accumulated in plants. The purpose of the study was to reveal the mechanism of heavy metal and pesticide supramolecule transport, provide a new direction for the treatment of heavy metals and pesticide residues, and ensure the safety of traditional Chinese medicine.
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Objective:The molecular connectivity index method and total statistical moment method were used to control the quality of traditional Chinese medicine （TCM）， and the stability and consistency of volatile components of Lonicerae Japonicae Flos and Lonicerae Flos were clarified. Method:Volatile oils in Lonicerae Japonicae Flos and Lonicerae Flos from different producing areas was extracted for GC-MS determination with electron bombardment ion source， ion source temperature of 230 ℃， and detection range of m/z 35-650. Then National Institute of Standards and Technology （NIST） 05 and ChemicalBook database were used for qualitative analysis of these volatile components， the peak area normalization method was used for quantitative analysis， and the total statistical moment parameters and the zero-order， first-order， second-order， third-order molecular connectivity indexes of the components were calculated. Result:Number of peaks （RSD were 28.5%， 33.4%， respectively）， total zero-order moments （RSD were 55.5%， 128.9%， respectively） and total second-order moments （RSD were 15.3%， 21.5%， respectively） of 10 batches of Lonicerae Japonicae Flos and Lonicerae Flos were unstable， indicating that the types and contents of volatile components fluctuated sharply， but the total first-order moments （RSD were 7.5%， 8.8%， respectively） and the zero-order， first-order， second-order and third-order molecular connectivity indexes （RSD ranged from 8.1% to 10.3% and 4.2% to 5.5%， respectively） were relatively stable， indicating that the overall "imprinting template" of the components was similar. Statistical analysis of each parameter found that there were no significant differences in the number of peaks， total first-order moments and zero-order， first-order， second-order， third-order molecular connectivity indexes between volatile oils from Lonicerae Japonicae Flos and Lonicerae Flos. Conclusion:Under the guidance of supramolecular gas evolution "imprinting template" theory， the molecular connectivity index method and total statistical moment parameters are used to jointly characterize the "imprinting template" of TCM components in vitro， which can control the stability and consistency of TCM quality.
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Based on the universal regularity of the automatic action of supramolecular "imprinted template" previously proposed, this paper further analyzed and summarized the historical evolution and research status of the toxicity of Chinese materia medica, and deeply analyzed the production of toxicity of Chinese materia medica by using the theory of supramolecular chemistry. After entering the human body, the aggregation of supramolecular "imprinted template" of Chinese materia medica can interact with the similar "imprinted template" of the subject supramolecular of human in the human body. In other words, the group of toxic components of Chinese materia medica can be identified with the corresponding hole channels in the body, which is the supramolecular chemical mechanism of the toxicity of Chinese materia medica. The dose-effect problem and detoxification treatment of toxic Chinese materia medica is closely related to the equilibrium constant and concentration. When the concentration of the drug with the same (similar to) imprinted template is the same, the toxicity depends on the equilibrium constant of its interaction with the target. Based on this, research idea of equilibrium constant of toxicity of Chinese materia medica was proposed. The equilibrium constant of supramolecular imprinted behavior can explain the toxicity of Chinese materia medica. By studying the equilibrium constant, the supramolecular interaction of the toxic effect can be revealed and the supramolecular system of Chinese materia medica can be well studied.
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Research and development of classical prescription of Chinese medicine has become one of the hot spots in the research of traditional Chinese medicine (TCM), and the successful development of the primary standard is crucial to the application of the classical prescription of Chinese medicine. Primary standard of classical prescription is not only the benchmark to measure the quality of preparation of classical prescription, but also the material basis of whole prescription. The development and quality control mode of single component of western medicine is not suitable for the development of TCM preparation with integral medicinal function. Thus, it is very urgent to develop an exclusive research and development model for TCM. In order to break through the quality control technology of primary standard of classical prescription, and comprehensively and accurately elucidate the transmission rule of the component group value of medicinal materials-decoction pieces-primary standard of classical prescription with the present modern science and technology, the genetic polymorphism of TCM, extraction kinetics, total quantum statistical moment (similarity) method of fingerprint and supramolecular imprinting template were combined and applied to the development of primary standard of classical prescription. In this way, the development and quality control of TCM will be realized in a real sense and the development of classical prescription of Chinese medicine will be accelerated and promoted.
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The ancient famous classical formulas were developed based on the characteristics of excellent curative effect, small toxic and side effects, and wide clinical application. Its development will promote the development of traditional Chinese medicine (TCM) with huge social and economic benefits. TCM and TCM compounds are multi-component systems, which are multi-component, multi-target and multi-pathway effect on human body, their curative effect is the result of synergistic effect of multi-component. Because of its characteristics, its mechanism of action is still unclear and quality is difficult to control. Therefore, on the basis of biological properties of the multi-components of TCM, it is the key issue to study the preparation process of the medicinal materials-decoction pieces-preparations and the transferability, stability and homogeneity of the quality attributes. Moreover, the supramolecular theory can explain the basic theory of TCM from the macroscopic and microscopic aspects, the study of ancient famous classical formulas can use the supramolecular theory. Both TCM and human body are giant complex supramolecules, and their components are clustered objects reflecting the characteristics of the original imprinting template with genetic polymorphism. The quality attributes, processing, formulation preparation and quality attribute evaluation of TCM are all affected by supramolecular chemistry, which is finally reflected in the preparation of imprinting template and the transfer law of quality properties. Therefore, the application of supramolecular imprinting template theory to study the biogenetic polymorphism of TCM, processing, formulation preparation and quality attribute evaluation of medicinal materials can improve the availability rate of successful research and development of ancient famous classical formulas.
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Yangjing Zhongyu Tang, from FU Qing-zhu Nvke, is a famous classical formula of clinical value for treating blood deficiency syndrome of female infertility in the Qing dynasty. The prescription seems plain, but it is rigorous and effective with high research value. In this paper, the ancient books and modern documents of Yangjing Zhongyu Tang were analyzed from the aspects of traceability of Chinese materia medica in the formula, pharmacological research, clinical research, etc. It could be concluded that the pharmacological studies of this formula were mostly to investigate the mechanism and efficacy of its treatment for infertility, but there was a lack of comprehensive interpretation of the structure, function and principle of pharmacodynamic substance in this formula. In this paper, combined with the contents of supramolecular imprinting template and network pharmacology, the new direction of pharmacological research of Chinese medicine compound was put forward. Quality control of Yangjing Zhongyu Tang mostly based on small molecule compounds, so it was suggested to break the inherent thinking, and increase the detection of macromolecule compounds and supramolecular of Chinese materia medica. The druggability of this formula involved in the preliminary study of decoctions, plasters and granules. Considering the quality stability of Chinese materia medica in the formula and the scientificity of druggability of this formula, the compatibility principle of traditional Chinese medicine (TCM) and modern supramolecular chemistry theory could be combined to study the change law of druggability of TCM before and after compatibility, so as to provide new reference materials for the follow-up clinical application and development of Yangjing Zhongyu Tang.
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Objective: To explore and confirm the imprinting equivalence of Lonicerae Japonicae Flos (LJF) and Lonicerae Flos (LF) based on the autonomous function of the supramolecular imprinted template, and provide a new solution for double followers dispute. Methods: Using LJF dregs, LF dregs, and Chrysanthemi Flos (CF) dregs as host molecules, and the water extract of LJF, LF, Shuanghuanglian (LJF), Shuanghuanglian (LF), Yinqiaosan (LJF), and Yinqiaosan (LF) as guest molecules, the selective absorb of three host molecules and six guest molecules was carried out. The change of fingerprint of water extract of guest molecules was determinated by HPLC. Then, the MRT and their difference value was calculated through the total quantum statistical moment method,and t-test was performed on it. Results: When the six guest molecules was absorbed by LJF and LF dregs, LJF and CF dregs, LF and CF dregs, the MRT difference value was conducted by t-test. The results were P1 = 0.94 > 0.05, P2 = 0.02 < 0.05, and P3 = 0.04 < 0.05. We can see that all guest molecules was absorbed by LJF and LF dregs. There was no significant difference in the MRT difference value. But when six guest molecules was absorbed by CF dregs. There was significant difference between CF and LJF and CF dreg in the MRT difference value. Conclusion: The statistical data indicated that similarity was existed in both “imprinted template” of LJF and LF. There was difference with CF. It is identified the exist of imprinting equivalence of LJF and LF, which is compatible with clinical medication.
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The selection of appropriate extraction technology of Chinese materia medica (CMM) is the key phase in the preparation process of CMM preparation, and it is also the hot spot the industry personnel concerned about. In recent years, the extraction principle of CMM has been innovated, the technology has been improved and new ideas and methods have emerged. In the face of different kinds of extraction methods of CMM, how to select or innovate the appropriate extraction method to extract the effective components of CMM is a common difficult problem in accordance with the characteristics of multi-component groups of CMM. Therefore, it is urgent to sort out the extant situation of CMM, discuss the characteristics of interaction between multi-components of CMM and propose a set of optimization extraction methods adapted to multi-component objectives. Based on the above discussion, this paper firstly summarizes the present situation of CMM extraction, and introduces supramolecular chemistry, combined with supramolecular imprinting templates theory to put forward the theory, the method and the technology of qualitative and quantitative extraction of Chinese medicines which is suitable for the characteristics of active ingredients of Chinese medicines from the perspective of molecular social interaction. The aim is to promote the development of the extraction technology of CMM, make progress in the production technology of CMM preparations, and accelerate the process of modernization of CMM pharmaceuticals.
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The “eighteen incompatible medicaments” is an important content of Chinese materia medica (CMM) compatibility contraindication, involving the key basic problem of safe and effective clinical use of CMM. Based on the rule of the automatic action of supramolecular “imprinting template” previously proposed, the current research basis of “eighteen incompatible medicaments” were integrated and analyzed. Firstly, the history of “eighteen incompatible medicaments” were summarized, then the theory of Chinese materia medica (CMM) compatibility was interpreted by supramolecular “imprinting template”: the compatibility of CMM are that two or more than two kinds of CMM effective components group of molecules (object) are combined by non-covalent bonds, and the new formed supramolecular system and the human body (subject) are interacted with each other according to “imprinting template”, and then the toxicity and efficacy were generated, while the compatibility law of CMM is displayed macroscopically. Based on this, three groups of “eighteen incompatible medicaments” were discussed from the perspective of supramolecular chemistry, and the supramolecular method integrating toxicity with efficacy was put forward, including “chemicalkinetics”, “network kinetics” and “spectrum toxicity and efficacy kinetics” methods, thereby providing the ideas and reference for the research on the mechanism of “eighteen incompatible medicaments” and providing reference for clinical application.
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Based on the special influence of supramolecular chemistry on the four-character theory of Chinese materia medica (CMM) proposed in the early stage of this laboratory, this paper further analyzes the historical evolution and research situation of CMM lifting and lowering, and uses the supramolecular “imprint template” theory to analyze the “lifting and sinking” of CMM, and proposes evaluation method of CMM floating and sinking. The human body and CMM are “imprinted templates” of the aggregation of imprinting function, under the effect of the “imprinting template”, different types of Chinese native medicine ingredient targets with human targets through “lock-and-key” relationship in non covalent bond, the role of CMM object supramolecular by key can correct human body supramolecular in the processes of self-recognition, self-organization, self-assembly, self-replication when the fever, disorder of qi occurs. The human body has the ability to resist the invasion of external diseases and pathogens, which depends on the normal “rise and fall” of human qi; CMM has the property of floating and sinking, and can eliminate diseases. It depends on its adjustment of qi disorder of human body, or compliance with qi and removing pathogens to enhance the ability of immunity. Based on this, on the basis of analyzing the pharmacological effects of the rise and fall of CMM, the material basis of the lifting and lowering of CMM was explored, and the evaluation method of the lifting and lowering of traditional Chinese medicine was established. The supramolecular “imprinting template” theory is used to analyze the lifting and lowering of CMM, revealing its scientific connotation and promoting the continuous innovation of CMM pharmacology theory.
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The five-flavor theory of Chinese materia medica (CMM) is the core content of traditional Chinese medicine (TCM), which characterizes the characteristic property of CMM components and is used for clinical guidance. However, it is still unclear how the five flavors are used to characterize the many groups of ingredients, the criteria for dividing the five flavors of herbs, and the scientific issues of the five flavors and the five internal organs. This paper analyzes and summarizes the historical evolution and research status of five-flavor theory of CMM. The supramolecular “imprint template” theory is used to analyze the five flavors of CMM: human and CMM are biological supramolecular bodies, and traditional Chinese medicine is used as a natural supramolecular “imprint template” aggregation. After the human body, it is inevitable to find self-recognition, self-organization, self-assembly and self-replication of the supramolecular body of the human organ that coincides with its own “imprint template”, so as to produce specific effects, and macroscopically show the five flavors of CMM with meridian tropism in five internal organs. Therefore, through the qualitative and quantitative study of the characteristics and action of the supramolecular “imprinting template” of various components of five flavors of CMM in vivo and in vitro and its network pharmacology, “Chinese herbal medicine group-taste bud supramolecular pore structure-meridian visceral cavity” correlation research method was established. From the macroscopic and microscopic aspects, the five flavors of CMM are studied. The combination of supramolecular chemistry theory and traditional Chinese medicine will certainly promote the development of TCM and realize the modernization of TCM.
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Chinese materia medica (CMM) compound is the main form of clinical treatment of traditional Chinese medicine (TCM). The compatibility of CMM is one of the key scientific issues in the modernization of TCM. It has long been listed as a strategic issue. This article follows the natural attributes of TCM theory, and uses supramolecular chemistry to clarify the qualitative and quantitative effects of CMM compound and human body imprinting template: CMM and human body are giant and complex bio-molecular bodies, and there are corresponding groups of effective components of CMM and human diseases. The “imprinting template” produces a “gas evolution” according to the imprinting rule, and the compatibility of CMM can significantly change this effect, and it is preferable to study with supramolecular chemistry. Based on this, this paper first combs the historical evolution of CMM and the status quo of modern research, combined with supramolecular chemistry, puts forward seven key problems and research strategies to be solved, aiming at solving the key scientific problems of the modernization of TCM.
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The safety and effectiveness of Chinese materia medica (CMM) depend on its quality, and the modernization of CMM quality control system is an important prerequisite for the internationalization of traditional Chinese medicine (TCM). Up to now, the quality research approach of CMM is the key technology for TCM industry. In recent years, with the development of modern life science, chemistry science, analytical science and technology, the quality research level of CMM has been greatly improved, but it still stays on the two evaluation models based on chemical composition and biological effect. For single compound, because the effect is proportional to the content of components, the chemical composition can be used for quality control. However, for multi-component system of CMM, how to establish the dose-effect relationship between effects and components and find the markers reflecting their quality has become the focus of the quality control of CMM for TCM industry. Based on the theory of supramolecular “imprinting template” and “Qi-xi” put forward earlier, this paper first analyzed the characteristics of supramolecular “imprinting template” for the quality of CMM, clarified the essence of quality control of CMM, and proposed the attributes of supramolecular “imprinting template” to reflect the main effect of CMM. The control strategy of quality markers of CMM represented by core index will provide a new and more accurate characterization and calculation model for quality control of CMM.
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Chinese material medica (CMM) is the foundation for treating disease using traditional Chinese medicine (TCM), which is not only guided by the basic theory of TCM but also follows the general rules of drug action. There are both toxicity and efficacy in TCM. For TCM the integrated regularities of its toxicity and efficacy were demonstrated in their prescription, which were qualitatively characterized by compatible experiences such as "seven emotions", "Yin" and "Yang" compatibility, etc. When the toxicity is still produced by oral administration according to the prescription of TCM theory or administration is not abided by original requirement, the integral regularities of toxicity and efficacy that depends on experience appears to be at a loss what to do. Especially in recent years, with the modernization of TCM and the continuous advantages in new medicinal innovation, the CMM safety incidents occurred frequently. It is very urgent for us how to establish a set of integrated methods that are adequately situated to multiple components for TCM. With the combination of the biological supramolecular chemistry and the basic theory of TCM, an integrated model of toxicity and efficacy based on TCM supramolecular "imprinting template" has begun to take shape. The CMM and the human body are both biological supramolecular bodies that follow the autonomic action rules of their "imprinting template". The integrated trends of toxicity and efficacy are able to build on systematical results of single components in CMM based on the theory of TCM to treat diseases by prescription on syndromes. It is also the systematic actions resulting from single effective components in CMM by the supramolecular "imprinting template" self-acted regularities. Through the qualitative and quantitative analysis of supramolecular "imprinting templates" characteristics and actions and their network chromatotoxicometrology (chromatopharmacometrology), a toxic and effective integrated analysis methods will be established on an integrated "therapeutic window" for components in the CMM. This effort will finally permit the description of the components of the pharmacokinetic overlaid law of "therapeutic window", plotted to lower-overflow, entering and higher-overflow profiles.
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Based on the previous theory of supramolecular “imprinting template”, the historical evolution and research status together with the generation of four properties of Chinese materia medica (CMM) were analyzed and summarized by using supramolecular chemistry theory: Human and Chinese medicine are giant complex supramolecular systems with the same “imprinting template”. Different types (heat and cold) of active ingredients (guest molecules) of CMM and humans (host molecules) in different states bonded by non-covalent, releasing (or absorbing) energy, which can correct the self-recognition, self-organization, self-assembly, and self-replication of the body’s basic supramolecular attacked by cold or heat, in order to make the body back to normal, in short the macroscopic manifestation was four properties of CMM. Thus, two methods were proposed for four properties of CMM including in vivo and in vitro ones, the former one includes physical internal energy method and host-guest separation and supramolecular polymer preparation; In vivo method includes biological thermal studies, animal behavioral observations, and body surface temperature observations. The supramolecular “imprinting template” theory is a key for studying four properties of CMM, the combination between supramolecular chemistry theory and traditional Chinese medicine theory will certainly become a powerful method to promote the modernization of CMM.
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The molecular connectivity index was adopted to explore the characteristics of supramolecular imprinting template of herbs distributed to liver meridian, in order to provide scientific basis for traditional Chinese medicines(TCMs) distributed to liver meridian. In this paper, with "12th five-year plan" national planning textbooks Science of Traditional Chinese Medicine and Chemistry of Traditional Chinese Medicine as the blueprint, literatures and TCMSP sub-databases in TCM pharmacology of northwest science and technology university of agriculture and forestry were retrieved to collect and summarize active constituents of TCM distributed to liver meridian, and calculate the molecular connectivity index. The average molecular connectivity index of ingredients distributed to liver meridian was 9.47, which was close to flavonoid glycosides' (9.17±2.11) and terpenes (9.30±3.62). Therefore, it is inferred that template molecule of liver meridian is similar to physicochemical property of flavonoid glycosides and terpenes, which could be best matched with imprinting template of liver meridian.