The property theory of Chinese materia medica is one of the foundations of traditional Chinese medicine.The property of Chinese materia medica(PCMM)is a multi-dimensional expression of the effect of Chinese materia me...The property theory of Chinese materia medica is one of the foundations of traditional Chinese medicine.The property of Chinese materia medica(PCMM)is a multi-dimensional expression of the effect of Chinese materia medica(CMM),and it is related to the clinical prescription that fully reflects the clinical effect evaluation of CMM in a holistic,systematic,and scientific way.This paper discusses the source,development,and application of the PCMM by considering not only the five dimensions that constitute the PCMM but also the recognition of the human body and disease as given in traditional Chinese medicine.This paper aims to provide theoretical guidance for the rational use and development of CMM.展开更多
The present study aimed at investigating the relationship between tablet hardness and homogeneity of different Yinhuang dispersible tablets by near-infrared chemical imaging(NIR-CI)technology.The regularity of best ha...The present study aimed at investigating the relationship between tablet hardness and homogeneity of different Yinhuang dispersible tablets by near-infrared chemical imaging(NIR-CI)technology.The regularity of best hardness was founded between tablet hardness and the spatial distribution uniformity of Yinhuang dispersible tablets.The ingredients homogeneity of Yinhuang dispersible tablets could be spatially determined using basic analysis of correlation between analysis(BACRA)method and binary image.Then different hardnesses of Yinhuang dispersible tablets were measured.Finally,the regularity between tablet hardness and the spatial distribution uniformity of Yinhuang dispersible tablets was illuminated by quantifying the agglomerate of polyvinyl poly pyrrolidone(PVPP).The result demonstrated that the distribution of PVPP was unstable when the hardness was too large or too small,while the agglomerate of PVPP was smaller and more stable when the best tablet hardness was 75 N.This paper provided a novel methodology for selecting the best hardness in the tabletting process of Chinese Medicine Tablet.展开更多
Objective:In this study,safflower(Carthamus tinctorius L.)was taken as a representative example to examine the application of color characteristics to evaluate quality.Methods:A computer vision system was established ...Objective:In this study,safflower(Carthamus tinctorius L.)was taken as a representative example to examine the application of color characteristics to evaluate quality.Methods:A computer vision system was established for the objective and nondestructive assessment of color using image processing algorithms.Color parameters were investigated based on the RGB,L*a*b and HSV color spaces.The content of hydroxysafflor yellow A(HSYA),a major bioactive constituent of safflower,was determined by high-performance liquid chromatography.The relationship between HSYA content and color values was investigated by Pearson correlation analysis.A multiple linear regression model was established to predict the HSYA content from color values.Results:The red color and lightness of safflower were found to be significantly related to HSYA content.The prediction equation obtained by multiple regression was reliable with an R2 value of 0.805(P<.01).Conclusion:The results suggest that the computer vision technique could be used as a promising and non-destructive technology for color measurement and quality evaluation of CHM.展开更多
Objective:Rapid discrimination of three classes of safflowers,dyed safflower,adulterated safflower,and pure safflower using computer vision and image processing algorithms.Methods:A low cost computer vision system(CVS...Objective:Rapid discrimination of three classes of safflowers,dyed safflower,adulterated safflower,and pure safflower using computer vision and image processing algorithms.Methods:A low cost computer vision system(CVS)was designed to measure the color of safflowers in the RGB(red,green,blue),L^*a^*b^*,and HSV(hue,saturation,vale)color spaces.The color moments in these three color spaces were extracted from the acquired images as color features of safflower.In addition,five kinds of pigments that are commonly used to dye safflowers were identified by high-performance liquid chromatography as a reference.Pattern recognition methods were investigated for rapid discrimination,including an unsupervised principal component analysis(PCA)algorithm and a supervised partial least squares discriminant analysis(PLS-DA)algorithm.Results:The mean error(e)between color values measured with the colorimeter and calculated with the CVS was 2.4%,with a high correlation coefficient(r)of 0.9905.This result indicated that the established CVS was reliable for color estimation of safflowers.The PLS-DA model,which had a total accuracy of 91.89%,outperformed the PCA model in classifying pure,adulterated,and dyed safflowers.Conclusion:The color objectification is a promising tool for rapid identification of dyed and adulterated safflowers.展开更多
Objective:To explore the relationship between bitter taste and bitter flavor(efficacy),their character-istics were analyzed at the target and pharmacodynamic points.Methods:Compounds with bitter receptor activity were...Objective:To explore the relationship between bitter taste and bitter flavor(efficacy),their character-istics were analyzed at the target and pharmacodynamic points.Methods:Compounds with bitter receptor activity were obtained by high-throughput screening models of the human bitter taste receptors(hTAS2Rs),which were used to analyze bitter taste.The efficacy of anti-asthma medications was used as an example to research bitter flavor(efficacy).The pharmacological effects of bitter taste and bitter flavor(efficacy)were classified according to the functional modules.The coverage for the same targets or pharmacological effects in the overall protein interaction network(PIN)of bitter taste and bitter flavor(efficacy)was analyzed to reveal their relationship.The effect of the compound polydatin with anti-asthma activation on hTAS2R14 was studied to verify the reliability of the aforementioned idea.Results:A total of 121 Chinese materia medica(CMM)compounds that activate hTAS2R10,hTAS2R14,and hTAS2R49 were obtained.The analysis results indicated that 108 same targets for bitter taste and bitter flavor(efficacy)were obtained,accounting for 13.9%in the PIN of bitter taste and 72.5%in the PIN of bitter flavor(efficacy).The pharmacological effects shared by bitter taste and bitter flavor(efficacy)accounted for 79%of the PIN of bitter taste and 81%of the PIN of bitter flavor(efficacy).The activating effect of the anti-asthma compound polydatin on hTAS2R14 was dose-dependent with EC 50 of 4.3 m M.Conclusion:In this study,the relationship between bitter taste and bitter flavor(efficacy)has been demonstrated from the target and pharmacodynamic points,which are based on hTAS2Rs and anti-asthma effect.Bitter taste and bitter flavor(efficacy)exhibited a high correlation.This study provides a theoretical and scientific basis for the hypothesis that“the property theory of CMM is the clinical pharmacodynamics of CMM.”展开更多
Near infrared chemical imaging(NIR-CI)combines conventional near infrared(NIR)spectros-copy with chemical imaging,thus provides spectral and spatial information simult aneously.It could be utilized to visualize the sp...Near infrared chemical imaging(NIR-CI)combines conventional near infrared(NIR)spectros-copy with chemical imaging,thus provides spectral and spatial information simult aneously.It could be utilized to visualize the spatial distribution of the ingredients in a sample.The data acquired using NIR CI instrument are hyperspectral data cube(hypercube)containing thousands of spectra.Chemometric methodologies are necessary to transform spectral information into chemical information.Partial least squares(PLS)method was performed to extract chemical information of chlorpheniramine maleate in pharmaceutical formulations.A series of samples which consisted of different CPM concentrations(w/w)were compressed and hypercube data were measured.The spectra extracted from the hypercube were used to establish the PLS model of CPM.The results of the model were R^(2)_(val)0.981,RMSEC 0.384%,RMSECV 0.483%,RMSEP 0.631%,indicating that this model was reliable.展开更多
Near infrared(NIR)assignment of Isopsoralen was performed using deuterated chloroform solvent and two-dimensional correlation spectroscopy(2D-COS)technology.Yunkang Oral Liquid was applied to study Isopsoralen,the cha...Near infrared(NIR)assignment of Isopsoralen was performed using deuterated chloroform solvent and two-dimensional correlation spectroscopy(2D-COS)technology.Yunkang Oral Liquid was applied to study Isopsoralen,the characteristic bands by spectral assignment as well as the bands by interval partial least squares(iPLS)and synergy interval partial least squares(siPLS)were used to establish partial least squares(PLS)model.The coefficient of determination in calibration(R^(2)_(cal))were 0.9987,0.9970 and 0.9982.The coefficient of determination in cross validation(R^(2)_(val)) T were 0.9985,0.9921 and 0.9982.The coe±cient of determination in prediction(R^(2)_(pre)) T were 0.9987,0.9955 and 0.9988.The root mean square error of calibration(RMSEC)were 0.27,0.40 and 0.31 ppm.The root mean square error of cross validation(RMSECV)were 0.30,0.67 and 0.32 ppm.The root mean square error of prediction(RMSEP)were 0.23,0.43 and 0.22 ppm.The residual predictive deviation(RPD)were 31.00,16.58 and 32.41.It turned out that the characteristic bands by spectral assignment had the same results with the chemometrics methods in PLS model.It provided guidance for NIR spectral assignment of chemical compositions in Chinese Materia Medica(CMM).展开更多
Objective:Explicating the property and action of traditional Chinese medicine(TCM)in the perspectives of modern science deepens the insight into the property of TCM,and provides the basis for new drug discovery and cl...Objective:Explicating the property and action of traditional Chinese medicine(TCM)in the perspectives of modern science deepens the insight into the property of TCM,and provides the basis for new drug discovery and clinical therapy.In this study,we investigated the relationship between transient receptor potential melastatin 8(TRPM8)and pungent flavor using three-dimensional pharmacophores based on virtual screening methods.Methods:Firstly,an inhouse database was established to identify the related pharmacological action according to the traditional Chinese herbs expressing an action of promoting blood circulation.Then,several therapeutic targets,3-hydroxy-3-methylglutaryl-coenzyme A reductase(HMG-CoAR),cholesteryl ester transfer protein(CETP),Niemann-Pick C1-Like 1(NPC1L1)and platelet-activating factor receptor(PAFR),were selected to screen traditional Chinese herbs,and the common virtual screening hits with various hit scores providing data to reveal the correlation among TRPM8 and therapeutic targets.Results:According to the screening results,TRPM8 agonists were able to identify the effective components of pungent herbs and TRPM8,which shares the common virtual screening hits with the therapeutic targets,was considered to be related to the action of pungent taste.Conclusion:The novel ideas and methods in this study are beneficial to unveil the scientific relationship between a TCM property and its action.展开更多
Objective:A novel processing analytical framework of Chinese Material Medica (CMM) includes breeding process analysis,planting process analysis,producing process analysis and manufacture process analysis.In order to s...Objective:A novel processing analytical framework of Chinese Material Medica (CMM) includes breeding process analysis,planting process analysis,producing process analysis and manufacture process analysis.In order to study this framework,we used quality control of honeysuckle flower (Lonicerae japonicae Flos) including diploid and tetraploid Lonicera japonica,and wild honeysuckle flower (Lonicerae Flos) including Lonicerae hypoglauca,Lonicerae confusa,Lonicerae fulvotomentosa and Lonicerae macranthoides as an example.Methods:A total of 360 samples were analyzed from three variables including species,growing areas,and optimization of processing methods.For quantitative analysis,chlorogenic acid (CA),isochlorogenic acid A (3,5-DCA),and isochlorogenic acid C (4,5-DCA) were measured with high performance liquid chromatography (HPLC).Results:The three organic acids contents are higher in wild honeysuckle flower than honeysuckle flower;L.japonica (tetraploid) is higher than L.japonica (diploid).Modern processing methods (kill-enzyme torrefaction and fixing machine drying) are popular in growing areas and are superior to traditional methods (sun and shade drying).Conclusions:Novel process analysis concepts in processing analytical technology (PAT) enriched the Chinese MateHal Medica contents.展开更多
In this work,multivariate detection limits(MDL)estimator was obtained based on the microelectro-mechanical systems–near infrared(MEMS–NIR)technology coupled with two sampling accessories to assess the detection capa...In this work,multivariate detection limits(MDL)estimator was obtained based on the microelectro-mechanical systems–near infrared(MEMS–NIR)technology coupled with two sampling accessories to assess the detection capability of four quality parameters(glycyrrhizic acid,liquiritin,liquiritigenin and isoliquiritin)in licorice from di®erent geographical regions.112 licorice samples were divided into two parts(calibration set and prediction set)using Kennard–Stone(KS)method.Four quality parameters were measured using high-performance liquid chromatography(HPLC)method according to Chinese pharmacopoeia and previous studies.The MEMS–NIR spectra were acquired from¯ber optic probe(FOP)and integrating sphere,then the partial least squares(PLS)model was obtained using the optimum processing method.Chemometrics indicators have been utilized to assess the PLS model performance.Model assessment using chemometrics indicators is based on relative mean prediction error of all concentration levels,which indicated relatively low sensitivity for low-content analytes(below 1000 parts per million(ppm)).Therefore,MDL estimator was introduced with alpha error and beta error based on good prediction characteristic of low concentration levels.The result suggested that MEMS–NIR technology coupled with fiber optic probe(FOP)and integrating sphere was able to detect minor analytes.The result further demonstrated that integrating sphere mode(i.e.,MDL0:05;0:05,0.22%)was more robust than FOP mode(i.e.,MDL0:05;0:05,0.48%).In conclusion,this research proposed that MDL method was helpful to determine the detection capabilities of low-content analytes using MEMS–NIR technology and successful to compare two sampling accessories.展开更多
Objective:To identify the relationship between the active compounds in turmeric(Curcuma Longa L.,C.Longa)and their medicinal properties,and clarify the chemical material basis of the medicinal properties in C.Longa.Me...Objective:To identify the relationship between the active compounds in turmeric(Curcuma Longa L.,C.Longa)and their medicinal properties,and clarify the chemical material basis of the medicinal properties in C.Longa.Methods:High throughput screening models of the thermo-transient receptor potentials(thermo-TRPs)and human taste type 2 receptors(hTAS2Rs)were established to evaluate the activity of the active compounds in C.Longa.The biological processes and distributions of the related targets of the active compounds were acquired by data mining.The above results were then used as basic data to comprehensively analyze the material basis of the medicinal properties of turmeric.Results:Curcumin inhibited TRPV1,TRPV2,TRPV3,and TRPA1,while demethoxycurcumin(DMC)inhibited TRPV3,TRPA1,and TRPM8.In terms of the 21 hTAS2Rs,the response values of hTAS2R38,hTAS2R16,and hTAS2R44 intervened by curcumin were ranked top three;the response values of hTAS2R3,hTAS2R1,and hTAS2R9 by DMC were in top three;the response values of hTAS2R47,hTAS2R39,and hTAS2R43 by bisdemethoxycurcumin(BDMC)were in top three.The biological processes related to active compounds primarily involved blood circulation,ossification,and regulation of the inflammatory response.Conclusion:Curcumin,DMC,and BDMC were identified as the material basis of the property of Chinese materia medica of C.Longa.Among these,curcumin and DMC may contribute to its warming effect in the four qi.Curcumin,DMC,and BDMC may lead to its bitter flavor,and the three active compounds were consistent with the meridian entry of C.Longa.Although different compounds play diverse roles in the four qi,five flavors,and meridian entry,they all were relevant to the efficacy of C.Longa.It is helpful to further understand the important role of the property of Chinese materia medica for the clinical application of traditional Chinese medicine.展开更多
Objective:The application of Chinese materia medica(CMM)in clinical diseases is the embodiment and continuation of the property theory of CMM(PTCMM).However,due to a lack of precise quantitative description methods,it...Objective:The application of Chinese materia medica(CMM)in clinical diseases is the embodiment and continuation of the property theory of CMM(PTCMM).However,due to a lack of precise quantitative description methods,it is difficult to systematically analyze the property of CMM(PCMM)and clinical effect features at the micro molecular level.Methods:The therapeutic drugs and targets were obtained from the Drugbank database.The molecular descriptors of these drugs were calculated based on Dragon software.Drug-effect relationships that integrated the molecular descriptors and effect descriptors were plotted as grayscale images.These images were used to train the Le Net-5 model and the Alex Net model.The best-performing model was used to predict the effect features of the CMM compounds.Finally,the effect features of the PCMM combinations were calculated based on the support vector machine recursive feature elimination algorithm.Results:The Alex Net model showed a superior prediction performance.The results showed that its accuracy,precision,sensitivity,F-measure,and Matthews correlation coefficient on the training set were 0.940,0.936,0.945,0.940,and 0.880,respectively,and those of the test set were 0.909,0.901,0.920,0.910,and 0.819,respectively.A total of 399 compounds in the 42 CMMs for promoting blood circulation and removing blood stasis were predicted by this model.The key effect features of the Han-Ku-Gan combination were anti-inflammatory,anti-tumor,anti-atherosclerosis,anti-Parkinson,hypoglycemic,and anti-coagulant properties,as well as excitation of uterine smooth muscle.The key effect features of the Wen-Xin-Gan combination were anti-inflammatory,anti-atherosclerosis,anti-hypertensive,anticoagulant,anti-tumor,and anti-cardiac insufficiency effects,as well as enhanced immunity,sedation and hypnosis,and analgesia.Conclusion:This study provides a new method for the further exploration of the relationship between the PCMM and clinical effect features.展开更多
Objective:To explore the feasibility of remotely obtaining complex information on traditional Chinese medicine(TCM)pulse conditions through voice signals.Methods: We used multi-label pulse conditions as the entry poin...Objective:To explore the feasibility of remotely obtaining complex information on traditional Chinese medicine(TCM)pulse conditions through voice signals.Methods: We used multi-label pulse conditions as the entry point and modeled and analyzed TCM pulse diagnosis by combining voice analysis and machine learning.Audio features were extracted from voice recordings in the TCM pulse condition dataset.The obtained features were combined with information from tongue and facial diagnoses.A multi-label pulse condition voice classification DNN model was built using 10-fold cross-validation,and the modeling methods were validated using publicly available datasets.Results: The analysis showed that the proposed method achieved an accuracy of 92.59%on the public dataset.The accuracies of the three single-label pulse manifestation models in the test set were 94.27%,96.35%,and 95.39%.The absolute accuracy of the multi-label model was 92.74%.Conclusion: Voice data analysis may serve as a remote adjunct to the TCM diagnostic method for pulse condition assessment.展开更多
Objective:This study was devoted to identifying natural thrombin inhibitors from traditional Chinese medicine(TCM)and evaluating its biological activity in vitro and binding characteristics.Methods:A combination strat...Objective:This study was devoted to identifying natural thrombin inhibitors from traditional Chinese medicine(TCM)and evaluating its biological activity in vitro and binding characteristics.Methods:A combination strategy containing molecular docking,thrombin inhibition assay,surface plasmon resonance(SPR)and molecular dynamics simulation were applied to verify the study result.Results:Gallic acid was confirmed as a direct thrombin inhibitor with IC;of 9.07μmol/L and showed a significant inhibitory effect on thrombin induced platelet aggregation.SPR-based binding studies demonstrated that gallic acid interacted with thrombin with a KDvalue of 8.29μmol/L.Molecular dynamics and binding free energy analysis revealed that thrombin-gallic acid system attained equilibrium rapidly with very low fluctuations,the calculated binding free energies was-14.61 kcal/mol.Ala230,Glu232,Ser235,Gly258 and Gly260 were the main amino acid residues responsible for thrombin inhibition by gallic acid,providing a mechanistic basis for further optimization.Conclusion:This study proved that gallic acid is a direct thrombin inhibitor with platelet aggregation inhibitory effect,which could provide a basis for the follow-up research and development for novel thrombin inhibitors.展开更多
基金This study was supported by the National Natural Science Foundation of China(81430094)。
文摘The property theory of Chinese materia medica is one of the foundations of traditional Chinese medicine.The property of Chinese materia medica(PCMM)is a multi-dimensional expression of the effect of Chinese materia medica(CMM),and it is related to the clinical prescription that fully reflects the clinical effect evaluation of CMM in a holistic,systematic,and scientific way.This paper discusses the source,development,and application of the PCMM by considering not only the five dimensions that constitute the PCMM but also the recognition of the human body and disease as given in traditional Chinese medicine.This paper aims to provide theoretical guidance for the rational use and development of CMM.
基金This work was¯nancially supported from the National Natural Science Foundation of China(81303218),Doctoral Fund of Ministry of Education of China (20130013120006)Innovation Team Foundation of Beijing University of Chinese Medicine,Beijing.
文摘The present study aimed at investigating the relationship between tablet hardness and homogeneity of different Yinhuang dispersible tablets by near-infrared chemical imaging(NIR-CI)technology.The regularity of best hardness was founded between tablet hardness and the spatial distribution uniformity of Yinhuang dispersible tablets.The ingredients homogeneity of Yinhuang dispersible tablets could be spatially determined using basic analysis of correlation between analysis(BACRA)method and binary image.Then different hardnesses of Yinhuang dispersible tablets were measured.Finally,the regularity between tablet hardness and the spatial distribution uniformity of Yinhuang dispersible tablets was illuminated by quantifying the agglomerate of polyvinyl poly pyrrolidone(PVPP).The result demonstrated that the distribution of PVPP was unstable when the hardness was too large or too small,while the agglomerate of PVPP was smaller and more stable when the best tablet hardness was 75 N.This paper provided a novel methodology for selecting the best hardness in the tabletting process of Chinese Medicine Tablet.
基金the Beijing Nova Program of China(xx2016050)Science Fund for Distinguished Young Scholars in BUCM(2015-JYB-XYQ-003).
文摘Objective:In this study,safflower(Carthamus tinctorius L.)was taken as a representative example to examine the application of color characteristics to evaluate quality.Methods:A computer vision system was established for the objective and nondestructive assessment of color using image processing algorithms.Color parameters were investigated based on the RGB,L*a*b and HSV color spaces.The content of hydroxysafflor yellow A(HSYA),a major bioactive constituent of safflower,was determined by high-performance liquid chromatography.The relationship between HSYA content and color values was investigated by Pearson correlation analysis.A multiple linear regression model was established to predict the HSYA content from color values.Results:The red color and lightness of safflower were found to be significantly related to HSYA content.The prediction equation obtained by multiple regression was reliable with an R2 value of 0.805(P<.01).Conclusion:The results suggest that the computer vision technique could be used as a promising and non-destructive technology for color measurement and quality evaluation of CHM.
基金the Special Fund of Beijing University of Chinese Medicine(Grant 2015-JYBXS111,to MX).
文摘Objective:Rapid discrimination of three classes of safflowers,dyed safflower,adulterated safflower,and pure safflower using computer vision and image processing algorithms.Methods:A low cost computer vision system(CVS)was designed to measure the color of safflowers in the RGB(red,green,blue),L^*a^*b^*,and HSV(hue,saturation,vale)color spaces.The color moments in these three color spaces were extracted from the acquired images as color features of safflower.In addition,five kinds of pigments that are commonly used to dye safflowers were identified by high-performance liquid chromatography as a reference.Pattern recognition methods were investigated for rapid discrimination,including an unsupervised principal component analysis(PCA)algorithm and a supervised partial least squares discriminant analysis(PLS-DA)algorithm.Results:The mean error(e)between color values measured with the colorimeter and calculated with the CVS was 2.4%,with a high correlation coefficient(r)of 0.9905.This result indicated that the established CVS was reliable for color estimation of safflowers.The PLS-DA model,which had a total accuracy of 91.89%,outperformed the PCA model in classifying pure,adulterated,and dyed safflowers.Conclusion:The color objectification is a promising tool for rapid identification of dyed and adulterated safflowers.
基金This study was supported by the National Natural Science Foundation of China(81430094).
文摘Objective:To explore the relationship between bitter taste and bitter flavor(efficacy),their character-istics were analyzed at the target and pharmacodynamic points.Methods:Compounds with bitter receptor activity were obtained by high-throughput screening models of the human bitter taste receptors(hTAS2Rs),which were used to analyze bitter taste.The efficacy of anti-asthma medications was used as an example to research bitter flavor(efficacy).The pharmacological effects of bitter taste and bitter flavor(efficacy)were classified according to the functional modules.The coverage for the same targets or pharmacological effects in the overall protein interaction network(PIN)of bitter taste and bitter flavor(efficacy)was analyzed to reveal their relationship.The effect of the compound polydatin with anti-asthma activation on hTAS2R14 was studied to verify the reliability of the aforementioned idea.Results:A total of 121 Chinese materia medica(CMM)compounds that activate hTAS2R10,hTAS2R14,and hTAS2R49 were obtained.The analysis results indicated that 108 same targets for bitter taste and bitter flavor(efficacy)were obtained,accounting for 13.9%in the PIN of bitter taste and 72.5%in the PIN of bitter flavor(efficacy).The pharmacological effects shared by bitter taste and bitter flavor(efficacy)accounted for 79%of the PIN of bitter taste and 81%of the PIN of bitter flavor(efficacy).The activating effect of the anti-asthma compound polydatin on hTAS2R14 was dose-dependent with EC 50 of 4.3 m M.Conclusion:In this study,the relationship between bitter taste and bitter flavor(efficacy)has been demonstrated from the target and pharmacodynamic points,which are based on hTAS2Rs and anti-asthma effect.Bitter taste and bitter flavor(efficacy)exhibited a high correlation.This study provides a theoretical and scientific basis for the hypothesis that“the property theory of CMM is the clinical pharmacodynamics of CMM.”
基金supported from Beijing Municipal Government for the university a±liated with the Party Central Committee(Prof.Shi)National Natural Science Foundation of China(81303218)+1 种基金Doctoral Fund of Ministry of Education of China(20130013120006)Special Fund of Beijing University of Chinese Medicine(Manfei Xu).
文摘Near infrared chemical imaging(NIR-CI)combines conventional near infrared(NIR)spectros-copy with chemical imaging,thus provides spectral and spatial information simult aneously.It could be utilized to visualize the spatial distribution of the ingredients in a sample.The data acquired using NIR CI instrument are hyperspectral data cube(hypercube)containing thousands of spectra.Chemometric methodologies are necessary to transform spectral information into chemical information.Partial least squares(PLS)method was performed to extract chemical information of chlorpheniramine maleate in pharmaceutical formulations.A series of samples which consisted of different CPM concentrations(w/w)were compressed and hypercube data were measured.The spectra extracted from the hypercube were used to establish the PLS model of CPM.The results of the model were R^(2)_(val)0.981,RMSEC 0.384%,RMSECV 0.483%,RMSEP 0.631%,indicating that this model was reliable.
基金This work was financially supported by the National Natural Science Foundation of China (81303218)Doctoral Fund of Ministry of Education of China (20130013120006)Independent project topics of Beijing University of Chinese Medicine (2014-JYBZZ-XS-082).
文摘Near infrared(NIR)assignment of Isopsoralen was performed using deuterated chloroform solvent and two-dimensional correlation spectroscopy(2D-COS)technology.Yunkang Oral Liquid was applied to study Isopsoralen,the characteristic bands by spectral assignment as well as the bands by interval partial least squares(iPLS)and synergy interval partial least squares(siPLS)were used to establish partial least squares(PLS)model.The coefficient of determination in calibration(R^(2)_(cal))were 0.9987,0.9970 and 0.9982.The coefficient of determination in cross validation(R^(2)_(val)) T were 0.9985,0.9921 and 0.9982.The coe±cient of determination in prediction(R^(2)_(pre)) T were 0.9987,0.9955 and 0.9988.The root mean square error of calibration(RMSEC)were 0.27,0.40 and 0.31 ppm.The root mean square error of cross validation(RMSECV)were 0.30,0.67 and 0.32 ppm.The root mean square error of prediction(RMSEP)were 0.23,0.43 and 0.22 ppm.The residual predictive deviation(RPD)were 31.00,16.58 and 32.41.It turned out that the characteristic bands by spectral assignment had the same results with the chemometrics methods in PLS model.It provided guidance for NIR spectral assignment of chemical compositions in Chinese Materia Medica(CMM).
基金National Science Foundation of China(Project No.81430094 and No.81603311)Beijing Municipal Natural Science Foundation(No.7164239).
文摘Objective:Explicating the property and action of traditional Chinese medicine(TCM)in the perspectives of modern science deepens the insight into the property of TCM,and provides the basis for new drug discovery and clinical therapy.In this study,we investigated the relationship between transient receptor potential melastatin 8(TRPM8)and pungent flavor using three-dimensional pharmacophores based on virtual screening methods.Methods:Firstly,an inhouse database was established to identify the related pharmacological action according to the traditional Chinese herbs expressing an action of promoting blood circulation.Then,several therapeutic targets,3-hydroxy-3-methylglutaryl-coenzyme A reductase(HMG-CoAR),cholesteryl ester transfer protein(CETP),Niemann-Pick C1-Like 1(NPC1L1)and platelet-activating factor receptor(PAFR),were selected to screen traditional Chinese herbs,and the common virtual screening hits with various hit scores providing data to reveal the correlation among TRPM8 and therapeutic targets.Results:According to the screening results,TRPM8 agonists were able to identify the effective components of pungent herbs and TRPM8,which shares the common virtual screening hits with the therapeutic targets,was considered to be related to the action of pungent taste.Conclusion:The novel ideas and methods in this study are beneficial to unveil the scientific relationship between a TCM property and its action.
基金Financial support of this work from National Natural Science Foundation of China(No.31370360 and No.81303218)National Science and Technology Support Programme(No.2011BAI07B07)Independent Subject of Beijing University of Chinese Medicine(No:JYBZZ-7S016)are gratefully acknowledged.
文摘Objective:A novel processing analytical framework of Chinese Material Medica (CMM) includes breeding process analysis,planting process analysis,producing process analysis and manufacture process analysis.In order to study this framework,we used quality control of honeysuckle flower (Lonicerae japonicae Flos) including diploid and tetraploid Lonicera japonica,and wild honeysuckle flower (Lonicerae Flos) including Lonicerae hypoglauca,Lonicerae confusa,Lonicerae fulvotomentosa and Lonicerae macranthoides as an example.Methods:A total of 360 samples were analyzed from three variables including species,growing areas,and optimization of processing methods.For quantitative analysis,chlorogenic acid (CA),isochlorogenic acid A (3,5-DCA),and isochlorogenic acid C (4,5-DCA) were measured with high performance liquid chromatography (HPLC).Results:The three organic acids contents are higher in wild honeysuckle flower than honeysuckle flower;L.japonica (tetraploid) is higher than L.japonica (diploid).Modern processing methods (kill-enzyme torrefaction and fixing machine drying) are popular in growing areas and are superior to traditional methods (sun and shade drying).Conclusions:Novel process analysis concepts in processing analytical technology (PAT) enriched the Chinese MateHal Medica contents.
基金This work was financially supported fromthe National Natural Science Foundation of China(81303218)Doctoral Fund of China (20130013120006)Special Fund of Outstanding Young Teachers and Innovation Team.
文摘In this work,multivariate detection limits(MDL)estimator was obtained based on the microelectro-mechanical systems–near infrared(MEMS–NIR)technology coupled with two sampling accessories to assess the detection capability of four quality parameters(glycyrrhizic acid,liquiritin,liquiritigenin and isoliquiritin)in licorice from di®erent geographical regions.112 licorice samples were divided into two parts(calibration set and prediction set)using Kennard–Stone(KS)method.Four quality parameters were measured using high-performance liquid chromatography(HPLC)method according to Chinese pharmacopoeia and previous studies.The MEMS–NIR spectra were acquired from¯ber optic probe(FOP)and integrating sphere,then the partial least squares(PLS)model was obtained using the optimum processing method.Chemometrics indicators have been utilized to assess the PLS model performance.Model assessment using chemometrics indicators is based on relative mean prediction error of all concentration levels,which indicated relatively low sensitivity for low-content analytes(below 1000 parts per million(ppm)).Therefore,MDL estimator was introduced with alpha error and beta error based on good prediction characteristic of low concentration levels.The result suggested that MEMS–NIR technology coupled with fiber optic probe(FOP)and integrating sphere was able to detect minor analytes.The result further demonstrated that integrating sphere mode(i.e.,MDL0:05;0:05,0.22%)was more robust than FOP mode(i.e.,MDL0:05;0:05,0.48%).In conclusion,this research proposed that MDL method was helpful to determine the detection capabilities of low-content analytes using MEMS–NIR technology and successful to compare two sampling accessories.
基金This study was supported by the National Natural Science Foundation of China(81430094).
文摘Objective:To identify the relationship between the active compounds in turmeric(Curcuma Longa L.,C.Longa)and their medicinal properties,and clarify the chemical material basis of the medicinal properties in C.Longa.Methods:High throughput screening models of the thermo-transient receptor potentials(thermo-TRPs)and human taste type 2 receptors(hTAS2Rs)were established to evaluate the activity of the active compounds in C.Longa.The biological processes and distributions of the related targets of the active compounds were acquired by data mining.The above results were then used as basic data to comprehensively analyze the material basis of the medicinal properties of turmeric.Results:Curcumin inhibited TRPV1,TRPV2,TRPV3,and TRPA1,while demethoxycurcumin(DMC)inhibited TRPV3,TRPA1,and TRPM8.In terms of the 21 hTAS2Rs,the response values of hTAS2R38,hTAS2R16,and hTAS2R44 intervened by curcumin were ranked top three;the response values of hTAS2R3,hTAS2R1,and hTAS2R9 by DMC were in top three;the response values of hTAS2R47,hTAS2R39,and hTAS2R43 by bisdemethoxycurcumin(BDMC)were in top three.The biological processes related to active compounds primarily involved blood circulation,ossification,and regulation of the inflammatory response.Conclusion:Curcumin,DMC,and BDMC were identified as the material basis of the property of Chinese materia medica of C.Longa.Among these,curcumin and DMC may contribute to its warming effect in the four qi.Curcumin,DMC,and BDMC may lead to its bitter flavor,and the three active compounds were consistent with the meridian entry of C.Longa.Although different compounds play diverse roles in the four qi,five flavors,and meridian entry,they all were relevant to the efficacy of C.Longa.It is helpful to further understand the important role of the property of Chinese materia medica for the clinical application of traditional Chinese medicine.
基金supported by the National Natural Science Foundation of China(81430094)。
文摘Objective:The application of Chinese materia medica(CMM)in clinical diseases is the embodiment and continuation of the property theory of CMM(PTCMM).However,due to a lack of precise quantitative description methods,it is difficult to systematically analyze the property of CMM(PCMM)and clinical effect features at the micro molecular level.Methods:The therapeutic drugs and targets were obtained from the Drugbank database.The molecular descriptors of these drugs were calculated based on Dragon software.Drug-effect relationships that integrated the molecular descriptors and effect descriptors were plotted as grayscale images.These images were used to train the Le Net-5 model and the Alex Net model.The best-performing model was used to predict the effect features of the CMM compounds.Finally,the effect features of the PCMM combinations were calculated based on the support vector machine recursive feature elimination algorithm.Results:The Alex Net model showed a superior prediction performance.The results showed that its accuracy,precision,sensitivity,F-measure,and Matthews correlation coefficient on the training set were 0.940,0.936,0.945,0.940,and 0.880,respectively,and those of the test set were 0.909,0.901,0.920,0.910,and 0.819,respectively.A total of 399 compounds in the 42 CMMs for promoting blood circulation and removing blood stasis were predicted by this model.The key effect features of the Han-Ku-Gan combination were anti-inflammatory,anti-tumor,anti-atherosclerosis,anti-Parkinson,hypoglycemic,and anti-coagulant properties,as well as excitation of uterine smooth muscle.The key effect features of the Wen-Xin-Gan combination were anti-inflammatory,anti-atherosclerosis,anti-hypertensive,anticoagulant,anti-tumor,and anti-cardiac insufficiency effects,as well as enhanced immunity,sedation and hypnosis,and analgesia.Conclusion:This study provides a new method for the further exploration of the relationship between the PCMM and clinical effect features.
基金supported by Fundamental Research Funds from the Beijing University of Chinese Medicine(2023-JYB-KYPT-13)the Developmental Fund of Beijing University of Chinese Medicine(2020-ZXFZJJ-083).
文摘Objective:To explore the feasibility of remotely obtaining complex information on traditional Chinese medicine(TCM)pulse conditions through voice signals.Methods: We used multi-label pulse conditions as the entry point and modeled and analyzed TCM pulse diagnosis by combining voice analysis and machine learning.Audio features were extracted from voice recordings in the TCM pulse condition dataset.The obtained features were combined with information from tongue and facial diagnoses.A multi-label pulse condition voice classification DNN model was built using 10-fold cross-validation,and the modeling methods were validated using publicly available datasets.Results: The analysis showed that the proposed method achieved an accuracy of 92.59%on the public dataset.The accuracies of the three single-label pulse manifestation models in the test set were 94.27%,96.35%,and 95.39%.The absolute accuracy of the multi-label model was 92.74%.Conclusion: Voice data analysis may serve as a remote adjunct to the TCM diagnostic method for pulse condition assessment.
基金Independent Project of Minzu University of China(No.2020QNPY95)Open Project from Beijing Key Lab of Traditional Chinese Medicine Collateral Disease Theory Research in 2021+1 种基金Key Laboratory of Ethnomedicine(Minzu University of China),Ministry of Education(No.KLEMZZ202005)National and Local Joint Engineering Research Center for Mongolian Medicine(No.MDK2020004)。
文摘Objective:This study was devoted to identifying natural thrombin inhibitors from traditional Chinese medicine(TCM)and evaluating its biological activity in vitro and binding characteristics.Methods:A combination strategy containing molecular docking,thrombin inhibition assay,surface plasmon resonance(SPR)and molecular dynamics simulation were applied to verify the study result.Results:Gallic acid was confirmed as a direct thrombin inhibitor with IC;of 9.07μmol/L and showed a significant inhibitory effect on thrombin induced platelet aggregation.SPR-based binding studies demonstrated that gallic acid interacted with thrombin with a KDvalue of 8.29μmol/L.Molecular dynamics and binding free energy analysis revealed that thrombin-gallic acid system attained equilibrium rapidly with very low fluctuations,the calculated binding free energies was-14.61 kcal/mol.Ala230,Glu232,Ser235,Gly258 and Gly260 were the main amino acid residues responsible for thrombin inhibition by gallic acid,providing a mechanistic basis for further optimization.Conclusion:This study proved that gallic acid is a direct thrombin inhibitor with platelet aggregation inhibitory effect,which could provide a basis for the follow-up research and development for novel thrombin inhibitors.
