| With the continuous development of China’s medical cause and the continuous improvement of its comprehensive influence,the traditional Chinese medicine(TCM)industry has become a national industry in China.It is the only way to promote the allround development of TCM and realize its modernization.The key problem of TCM modernization research lies in the quality control and evaluation of TCM.It is urgent to establish a TCM quality evaluation method based on the guidance of TCM theory and the current situation of TCM.In this study,we used a variety of modern instrumental analysis techniques and a variety of chemical pattern recognition models to comprehensively and systematically evaluate the quality of TCM from the origin,medicinal parts,authenticity identification and other aspects,and combined with network pharmacology and molecular docking technology to predict potential quality markers(Q-Marker),providing reference for the study of quality control and efficacy related substances of Centipeda minima(CM)and Physalis Calyx seu Fructus(PCF).1.Based on ultra-fast gas-phase electronic nose and high performance liquid chromatography(HPLC)fingerprint,chemical pattern recognition,network pharmacology and molecular docking technology,the comprehensive quality evaluation of volatile components and non-volatile components in CM was carried out from three aspects of origin,medicinal parts and authenticity identification,and its potential Q-Marker was predicted.(1)Combining Heracles II ultra-fast gas-phase electronic nose with chemical pattern recognition method,the comprehensive quality evaluation of volatile components in CM was carried out from three aspects of origin,medicinal parts and authenticity identification.A variety of unsupervised pattern recognition models and supervised pattern recognition models were established.The results showed that there were significant differences in volatile components among different habitats,and they could be distinguished by geographical clustering.The classification results might be related to the regional climate.There were also some differences in volatile components in different medicinal parts of CM,among which cyclopentane,benzyl alcohol and epoxy carvomenthene were significant differences chemical markers;the odors of CM and its counterfeit Arenaria oreophila(AO)were quite different,among that cyclopentane,benzyl alcohol,and epoxy carvomenthene were chemical markers.(2)Based on the combination of HPLC fingerprint and chemical pattern recognition,the comprehensive quality evaluation of non-volatile components in CM was carried out from three aspects of origin,medicinal parts and authenticity identification.A variety of unsupervised and supervised chemical pattern recognition models were established,and it was found that CM from different producing areas can be grouped into three types according to their appearance.Chlorogenic acid,rutin,isochlorogenic acid A,quercetin,brevilin A,and arnicolide D were obtained as chemical markers affecting their classification.The results of content determination and antioxidant activity in vitro showed that the second type of samples were stronger than the other two types.Studies on different parts of CM showed that flowers and leaves clustered into one class,stems and roots clustered into one class,and important chemical markers were mainly concentrated in flowers and leaves,and the contents in roots and stems were relatively small.A variety of supervised pattern recognition models have been successfully established,which can realize the prediction and recognition of CM,AO and their adulteration.Among them,the established BP-ANN model has the strongest ability to predict adulterants,and the prediction limit was 10%.(3)With the help of network pharmacology,the efficacy-activity relationship was further carried out to determine the potential quality markers of CM.Firstly,obtain gene targets related to important marker components.Then,the protein visualization interaction network was constructed by the protein interaction database.Finally,the compounds were docked with key targets by molecular docking.Further analysis of the traditional medicinal properties,activity,source pathway and component measurability predicted that brevilin A and arnicolide D could be used as potential quality markers of CM.2.Based on HPLC fingerprint,chemical pattern recognition models,network pharmacology and molecular docking technology,the comprehensive quality evaluation of PCF was studied from two aspects of the quality of persistent calyxes and medicinal parts,and its potential Q-Marker was predicted.(1)The quality of calyxes in different batches was evaluated by HPLC fingerprint and chemical pattern recognition.A variety of chemical pattern recognition models were established.It was found that different batches of samples were divided into three categories:the first group samples were characterized by orange or orange-red in the permanent calyxes and almost no insects or mold spots;the second type of samples were characterized by orange-brown with slightly mold or insect infestation;and the third kind of samples were characterized by brown or black with severely mold or insect infestation,in which the content of markers(physalin A,physalin O,rutin and luteoloside)were the first category > the second category > the third category.(2)The HPLC fingerprint combined with chemical pattern recognition method was used to comprehensively evaluate the different medicinal parts of PCF.On the basis of fully analyzing the chemical constituents of fruits,calyxes,roots,stems and leaves,the differences of chemical constituents were found.Physalins as major active ingredients in PCF mainly exist in calyxes,fruits content is low,plants content is the least;flavonoids mainly exist in persistent calyxes and leaves.The content in fruits and stems is low,and that in roots is the lowest.Moreover,persistent calyxes extract has the strongest ability to scavenge DPPH and ABTS free radical scavenging activities.(3)With the help of network pharmacology,the efficacy-activity relationship was carried out to determine the potential quality markers of PCF.Firstly,the gene targets related to important marker components were obtained and the protein interaction network was constructed.Finally,the compounds were docked with key targets through molecular docking.Further analysis was carried out from the aspects of traditional medicinal properties,active effects,source pathways,and component measurability.It was determined that physalin A and physalin O could be used as potential quality markers of PCF.In this study,the fingerprint of traditional Chinese medicine was combined with chemical pattern recognition,network pharmacology and molecular docking technology to conduct in-depth analysis on the quality of CM and PCF from different aspects.The established method is helpful for the establishment of quality control and evaluation system,and the identification of authenticity and adulteration of TCM.It also provides a reference basis for the material basis and comprehensive quality evaluation of the efficacy correlation between CM and PCF,provides research ideas for the quality evaluation of TCM,and lays a research foundation for the modernization of TCM. |
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