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Data-driven engineering framework with AI algorithm of Ginkgo Folium tablets manufacturing

Acta Pharmaceutica Sinica B 2023年第5期13卷 2188-2201页

作者： Lijuan Ma Jing Zhang Ling Lin Tuanjie Wang Chaofu Ma Xiaomeng Wang Mingshuang Li yanjiang qiao Yongxiang Wang Guimin Zhang Zhisheng Wu Beijing University of Chinese Medicine Engineering Research Center for Pharmaceutics of Chinese Materia Medica and New Drug DevelopmentMinistry of EducationBeijing 100029China Jiangsu Kanion Pharmaceutical Co. Ltd.State Key Laboratory of New Technology in Pharmaceutical Process of Traditional Chinese MedicineLianyungang 222001China Yangtze River Pharmaceutical(Group)Co. Ltd.State Pharmaceutical Engineering Technology Research Center of Traditional Chinese MedicineTaizhou 225321China Lunan Pharmaceutical Group Co. Ltd.State Key Laboratory of Generic Technology of Traditional Chinese MedicineLinyi 276005China

Smart manufacturing still remains critical challenges for pharmaceutical manufacturing.Here,an original data-driven engineering framework was proposed to tackle the challenges.Firstly,from sporadic indicators to five kinds of systematic quality characteristics,nearly 2,000,000 real-world data points were successively characterized from Ginkgo Folium tablet manufacturing.Then,from simplex to the multivariate system,the digital process capability diagnosis strategy was proposed by multivariate C_(pk)integrated Bootstrap-t.The C_(pk)of Ginkgo Folium extracts,granules,and tablets were discovered,which was 0.59,0.42,and 0.78,respectively,indicating a relatively weak process capability,especially in granulating.Furthermore,the quality traceability was discovered from unit to end-to-end analysis,which decreased from 2.17 to 1.73.This further proved that attention should be paid to granulating to improve the quality characteristic.In conclusion,this paper provided a data-driven engineering strategy empowering industrial innovation to face the challenge of smart pharmaceutical manufacturing.

关键词： Smart manufacturing Data-driven engineering Artificial intelligence Information fusion Process capability index End-to-end Quality traceability Real-world Ginkgo Folium products

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Functional and binding studies of gallic acid showing platelet aggregation inhibitory effect as a thrombin inhibitor

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Chinese Herbal Medicines 2022年第2期14卷 303-309页

作者： Yuxin Zhang Xing Wang Binan Lu Yanbin Gao Yanling Zhang Yatong Li Hongjuan Niu Lu Fan Zongran Pang yanjiang qiao Key Laboratory of Ethnomedicine of Ministry of Education School of PharmacyMinzu University of ChinaBeijing 100081China Beijing Key Lab of Traditional Chinese Medicine Collateral Disease Theory Research School of Traditional Chinese MedicineCapital Medical UniversityBeijing 100069China Key Laboratory of TCM-Information Engineer of State Administration of TCM School of Chinese Materia MedicaBeijing University of Chinese MedicineBeijing 100029China

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.

关键词： gallic acid molecular dynamics natural thrombin inhibitor platelet aggregation surface plasmon resonance

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Comparison of the clinical effect features of Han-Ku-Gan and Wen-Xin-Gan based on the efficacy of promoting blood circulation and removing blood stasis

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Journal of Traditional Chinese Medical Sciences 2022年第3期9卷 237-245页

作者： Mengqi Huo Sha Peng Jing Li Yanfeng Cao Zhao Chen Yanling Zhang yanjiang qiao Key Laboratory of TCM-information Engineer of State Administration of TCM Beijing University of Chinese MedicineBeijing102488China School of Chinese Materia Medic1 2eijing University of Chinese MedicineBeijing102488China Dongzhimen Hospital Beijing University of Chinese MedicineBeijing100700China

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.

关键词： Chinese material medica Property Clinical effect Efficacy AlexNet Convolutional neural network

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Discovery of the relationship between bitter taste and bitter flavor (efficacy) based on hTAS2Rs

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Journal of Traditional Chinese Medical Sciences 2023年第2期10卷 170-178页

作者： Jing Li Sha Peng Mengqi Huo Yanfeng Cao Zhao Chen Yanling Zhang yanjiang qiao Key Laboratory of TCM-information Engineer of State Administration of TCM Beijing University of Chinese MedicineBeijing102488China School of Chinese Materia Medica Beijing University of Chinese MedicineBeijing102488China Institute of Basic Research in Clinical Medicine China Academy of Chinese Medical SciencesBeijing100700China

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.”

关键词： Bitter taste Bitter flavor hTAS2Rs Chinese materia medica Property theory of Chinese materia medica

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Identification of the material basis of the medicinal properties in Curcuma Longa L. to enhance targeted clinical application

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Journal of Traditional Chinese Medical Sciences 2022年第4期9卷 374-382页

作者： Sha Peng Jing Li Mengqi Huo Yanfeng Cao Zhao Chen Yanling Zhang yanjiang qiao Key Laboratory of TCM-information Engineer of State Administration of TCM Beijing University of Chinese MedicineBeijing102488China School of Chinese Materia Medica Beijing University of Chinese MedicineBeijing102488China Key Laboratory of Chinese Internal Medicine of Ministry of Education Dongzhimen HospitalBeijing University of Chinese MedicineBeijing100700China

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.

关键词： Chinese materia medica Efficacy Human taste type 2 receptors Transient receptor potentials Turmeric Curcumin Demethoxycurcumin Bisdemethoxycurcumin

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Property theory of Chinese materia medica: Clinical pharmacodynamics of traditional Chinese medicine

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Journal of Traditional Chinese Medical Sciences 2022年第1期9卷 7-12页

作者： yanjiang qiao Yanling Zhang Sha Peng Mengqi Huo Jing Li Yanfeng Cao Zhao Chen Key Laboratory of TCM-information Engineer of State Administration of TCM Beijing University of Chinese MedicineBeijing102488China School of Chinese Materia Medica Beijing University of Chinese MedicineBeijing102488China Dongzhimen Hospital Beijing University of Chinese MedicineBeijing100700China

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.

关键词： Chinese materia medica Property Efficacy Clinical effect Clinical pharmacodynamics Systematic view Traditional Chinese medicine

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New sensor technologies in quality evaluation of Chinese materia medica:2010–2015

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Acta Pharmaceutica Sinica B 2017年第2期7卷 137-145页

作者： Xiaosu Miao Qingyu Cui Honghui Wu yanjiang qiao Yanfei Zheng Zhisheng Wu School of Chinese Materia Medica Beijing University of Chinese MedicineBeijing 100102China

New sensor technologies play an important role in quality evaluation of Chinese materia medica(CMM) and include near-infrared spectroscopy,chemical imaging,electronic nose and electronic tongue.This review on quality evaluation of CMM and the application of the new sensors in this assessment is based on studies from 2010 to 2015,with prospects and opportunities for future research.

关键词： Chinese materia medica Quality evaluation Sensors Near-infrared Electronic nose Electronic tongue Chemical imaging

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Near-infrared chemical imaging for quantitative analysis of chlorpheniramine maleate and distribution homogeneity assessment in pharmaceutical formulations

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Journal of Innovative Optical Health Sciences 2016年第6期9卷 12-20页

作者： Manfei Xu Luwei Zhou qiao Zhang Zhisheng Wu Xinyuan Shi yanjiang qiao Beijing University of Chinese Medicine P.R.China 100102 Pharmaceutical Engineering and New Drug Development of Traditional Chinese Medicine(TCM)of Ministry of Education P.R.China 100102 Key Laboratory of TCM-information Engineering of State Administration of TCM Beijing P.R.China 100102 Beijing Key Laboratory for Basic and Development Research on Chinese Medicine Beijing P.R.China 100102

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.

关键词： Near infrared chemical imaging partial least squares regression assessment of distributional homogeneity chlorpheniramine maleate

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Scale-up of a high shear wet granulation process using a nucleation regime map approach

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Particuology 2017年第2期15卷 87-94页

作者： Gan Luo Bing Xu Yi Zhang Xianglong Cui Jianyu Li Xinyuan Shi yanjiang qiao Research Center of Traditional Chinese Medicine Information Engineering Beijing University of Chinese Medicine Beijing 100029 China Institute of Chinese Materia Medica China Academy of Chinese Medical Science Beijing 100700 China Beijing Key Laboratory of Traditional Chinese Medicine Manufacturing Process Control and Quality Evaluation Beijing Municipal Science & Technology Commission Beijing 100029 China

Scale-up of the high shear wet granulation （HSWG） process is considered a challenge because HSWG is complex and influenced by numerous factors, including equipment, formulation, and process variables. For a system of microcrystalline cellulose and water, HSWG experiments at three scales （1, 2, and 4 L working vessel） were conducted with a granulator. Scale-up was implemented on the basis of a nucleation regime map approach. To keep dimensionless spray flux and drop penetration time constant, water addition time at three processing scales were 300, 442, and 700 s, respectively. The other process parameters were kept unchanged. Granule size distributions were plotted and compared, and scanning electron microscopy was used to analyze granule surface morphology. Physical characterization was undertaken using a modified SeDeM method. At nearly all scales, granule yield was greater than 85% and all the cosine values were larger than 0.89. At the same experiment points, granules at all scales had similar surface morphology and similar physical characteristics. The results demonstrate that a rational scaling-up of the HSWG process is feasible using a regime map approach.

关键词： High shear wet granulation Quality by design Regime map Scale-up Microcrystanine cellulose

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NIR assignment of isopsoralen by 2D-COS technology and model application in Yunkang Oral Liquid

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Journal of Innovative Optical Health Sciences 2015年第6期8卷 1-8页

作者： Yanling Pei Zhisheng Wu Xinyuan Shi Xiaoning Pan Yanfang Peng yanjiang qiao Beijing University of Chinese Medicine Beijing 100102 P.R.China Beijing Key Laboratory for Basic and Development Research on Chinese Medicine Beijing 100102P.R.China Key Laboratory of TCM-Information Engineer of State Administration of TCM Beijing 100102 P.R.China

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).

关键词： Near infrared spectroscopy two-dimensional correlation spectroscopy Isopsoralen Yunkang Oral Liquid spectral assignment

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