It is essential to develop effective methods for the quality control of the traditional medicine with multiple components.However,few researches on the quality control have been conducted to interpret the holistic cha...It is essential to develop effective methods for the quality control of the traditional medicine with multiple components.However,few researches on the quality control have been conducted to interpret the holistic characteristics of the traditional medicine in terms of dissolution/release.In this study,the multi-component release kinetics of Traditional Chinese Medicine(TCM)dosage forms was characterized and mapped by multivariate analysis techniques in the field of‘‘-omics’’.The Liuweidihuang pill was used as a model formulation.The multi-component release kinetics of the concentrated and water-honeyed Liuweidihuang pills at rotation speeds of 50 and 100 rpm were analyzed by chemomic release kinetic theory and modified LC/MS/MS method.Mass features of 103(concentrated pills)and 101(water-honeyed pills)were selected with a linear correlation coefficient Z0.99 between mass responses and concentrations.To compose the chemomic standard spectrum,the relative abundance of both mass features was no less than 1%as compared with an internal standard.The correlation coefficients between six samples of various solutions were in line with analytical requirements of precision(rZ0.985).The score plots of principal component analysis showed that the concentrated Liuweidihuang pills presented better chemomic release reproducibility than the water-honeyed pills.Conversely,the impact of rotation speed on the chemomic release was less obvious.The heat maps of hierarchical clustering analysis did not show significant changes in individual clusters of mass features along different time intervals,reflecting the release integrity of the mass features.Therefore,both multivariate analysis methods,the principal component analysis and the hierarchical clustering analysis,seemed to be effective techniques to demonstrate the multiple component release performance of TCM.The research provided the basis of a new strategy for the quality control procedures of the dissolution/release for the traditional medicine and multi-component natu展开更多
Chemomics is an interdisciplinary study using approaches from chemoinformatics,bioinformatics,synthetic chemistry,and other related disciplines.Biological systems make natural products from endogenous small molecules ...Chemomics is an interdisciplinary study using approaches from chemoinformatics,bioinformatics,synthetic chemistry,and other related disciplines.Biological systems make natural products from endogenous small molecules (natural product building blocks) through a sequence of enzyme catalytic reactions.For each reaction,the natural product building blocks may contribute a group of atoms to the target natural product.We describe this group of atoms as a chemoyl.A chemome is the complete set of chemoyls in an organism.Chemomics studies chemomes and the principles of natural product syntheses and evolutions.Driven by survival and reproductive demands,biological systems have developed effective protocols to synthesize natural products in order to respond to environmental changes;this results in biological and chemical diversity.In recent years,it has been realized that one of the bottlenecks in drug discovery is the lack of chemical resources for drug screening.Chemomics may solve this problem by revealing the rules governing the creation of chemical diversity in biological systems,and by developing biomimetic synthesis approaches to make quasi natural product libraries for drug screening.This treatise introduces chemomics and outlines its contents and potential applications in the fields of drug innovation.展开更多
Background:As one of the most popular traditional Chinese medicines(TCMs)for the treatment of various liver diseases,virgate wormwood herb(Artemisia capillaris Thunb.)has a long application history in TCM practices.It...Background:As one of the most popular traditional Chinese medicines(TCMs)for the treatment of various liver diseases,virgate wormwood herb(Artemisia capillaris Thunb.)has a long application history in TCM practices.It has been well established that the chemical composition is responsible for the pronounced therapeutic spectrum of A.capillaris.Although they are comprehensive,the time-intensive liquid chromatography coupled to tandem mass spectrometry(LCeMS/MS)assays cannot fully satisfy the analytical measurement workload from many test samples.Direct infusion-MS/MS(DIeMS/MS)may be the optimal choice to achieve high-throughput analysis if the mass spectrometer can universally record MS2 spectra.Methods:According to the application of gas phase ion fractionation concept,the MS/MSALL program enables to gain MS2 spectrum for each nominal m/z value with a data-independent acquisition algorithm via segmenting the entire MS1 ion cohort into sequential ion pieces with 1 Da width,when sufficient measurement time is allowed by DI approach.Here,rapid clarification of the chemical composition was attempted for A.capillaris using DIeMS/MSALL.A.capillaris extract was imported directly into the electrospray ionization interface to obtain the MS/MSALL measurement.After the MS1-MS2 dataset was well organized,we focused on structural characterization through retrieving information from the available databases and literature.Results:Twenty-six compounds were found,including 12 caffeoyl quinic acid derivatives,7 flavonoids,and 7 compounds belonging to other chemical families.Among them,24 ones were structurally identified.Compared with the LCeMS/MS technique,DIeMS/MSALL has the advantages of low-costing,solvent-saving,and time-saving.Conclusions:Chemical profiling of A.capillaris extract was accomplished within 5 min by DIeMS/MSALL,and this technique can be an alternative choice for chemical profile characterization of TCMs due to its extraordinary high-throughput advantage.展开更多
基金supported by Hi-Tech Research and Development Program of China(No. 2006AA02Z336)National Key Technology R&D Program of China(No. 2006BAI098B08-08)New Drug Basic Research Program of the Shanghai Institute of Materia Medica,Chinese Academy of Sciences (No.O7G603F015)~~
基金This work was supported by the Shanghai Science and Technology Development Funds(No.09dZ1973300)Key Projects in the National Science&Technology Pillar Program(No.2009ZX09304-003).
文摘It is essential to develop effective methods for the quality control of the traditional medicine with multiple components.However,few researches on the quality control have been conducted to interpret the holistic characteristics of the traditional medicine in terms of dissolution/release.In this study,the multi-component release kinetics of Traditional Chinese Medicine(TCM)dosage forms was characterized and mapped by multivariate analysis techniques in the field of‘‘-omics’’.The Liuweidihuang pill was used as a model formulation.The multi-component release kinetics of the concentrated and water-honeyed Liuweidihuang pills at rotation speeds of 50 and 100 rpm were analyzed by chemomic release kinetic theory and modified LC/MS/MS method.Mass features of 103(concentrated pills)and 101(water-honeyed pills)were selected with a linear correlation coefficient Z0.99 between mass responses and concentrations.To compose the chemomic standard spectrum,the relative abundance of both mass features was no less than 1%as compared with an internal standard.The correlation coefficients between six samples of various solutions were in line with analytical requirements of precision(rZ0.985).The score plots of principal component analysis showed that the concentrated Liuweidihuang pills presented better chemomic release reproducibility than the water-honeyed pills.Conversely,the impact of rotation speed on the chemomic release was less obvious.The heat maps of hierarchical clustering analysis did not show significant changes in individual clusters of mass features along different time intervals,reflecting the release integrity of the mass features.Therefore,both multivariate analysis methods,the principal component analysis and the hierarchical clustering analysis,seemed to be effective techniques to demonstrate the multiple component release performance of TCM.The research provided the basis of a new strategy for the quality control procedures of the dissolution/release for the traditional medicine and multi-component natu
基金supported by the National Science and Technology Major Project of China (2010ZX09102-305)the National High-tech R&D Program of China (863 Program,2012AA020307)+1 种基金the Introduction of Innovative R&D Team Program of Guangdong Province (2009010058)the National Natural Science Foundation of China (81173470)
文摘Chemomics is an interdisciplinary study using approaches from chemoinformatics,bioinformatics,synthetic chemistry,and other related disciplines.Biological systems make natural products from endogenous small molecules (natural product building blocks) through a sequence of enzyme catalytic reactions.For each reaction,the natural product building blocks may contribute a group of atoms to the target natural product.We describe this group of atoms as a chemoyl.A chemome is the complete set of chemoyls in an organism.Chemomics studies chemomes and the principles of natural product syntheses and evolutions.Driven by survival and reproductive demands,biological systems have developed effective protocols to synthesize natural products in order to respond to environmental changes;this results in biological and chemical diversity.In recent years,it has been realized that one of the bottlenecks in drug discovery is the lack of chemical resources for drug screening.Chemomics may solve this problem by revealing the rules governing the creation of chemical diversity in biological systems,and by developing biomimetic synthesis approaches to make quasi natural product libraries for drug screening.This treatise introduces chemomics and outlines its contents and potential applications in the fields of drug innovation.
基金supported by National Natural Science Foundation of China(81973444 and 81773875)National Key Research and Development Plan(2018YFC1707300).
文摘Background:As one of the most popular traditional Chinese medicines(TCMs)for the treatment of various liver diseases,virgate wormwood herb(Artemisia capillaris Thunb.)has a long application history in TCM practices.It has been well established that the chemical composition is responsible for the pronounced therapeutic spectrum of A.capillaris.Although they are comprehensive,the time-intensive liquid chromatography coupled to tandem mass spectrometry(LCeMS/MS)assays cannot fully satisfy the analytical measurement workload from many test samples.Direct infusion-MS/MS(DIeMS/MS)may be the optimal choice to achieve high-throughput analysis if the mass spectrometer can universally record MS2 spectra.Methods:According to the application of gas phase ion fractionation concept,the MS/MSALL program enables to gain MS2 spectrum for each nominal m/z value with a data-independent acquisition algorithm via segmenting the entire MS1 ion cohort into sequential ion pieces with 1 Da width,when sufficient measurement time is allowed by DI approach.Here,rapid clarification of the chemical composition was attempted for A.capillaris using DIeMS/MSALL.A.capillaris extract was imported directly into the electrospray ionization interface to obtain the MS/MSALL measurement.After the MS1-MS2 dataset was well organized,we focused on structural characterization through retrieving information from the available databases and literature.Results:Twenty-six compounds were found,including 12 caffeoyl quinic acid derivatives,7 flavonoids,and 7 compounds belonging to other chemical families.Among them,24 ones were structurally identified.Compared with the LCeMS/MS technique,DIeMS/MSALL has the advantages of low-costing,solvent-saving,and time-saving.Conclusions:Chemical profiling of A.capillaris extract was accomplished within 5 min by DIeMS/MSALL,and this technique can be an alternative choice for chemical profile characterization of TCMs due to its extraordinary high-throughput advantage.
