ABSTRACT
Angelicae Sinensis Radix excels in activating blood, but the scientific mechanism has not been systematically analyzed, thus limiting the development of the medicinal. This study employed the computer-aided drug design methods, such as structural similarity-based target reverse prediction, complex network analysis, molecular docking, binding free energy calculation, cluster analysis, and ADMET(absorption, distribution, metabolism, excretion, toxicity) calculation, and enzyme activity assay in vitro, to explore the components and mechanism of Angelicae Sinensis Radix in activating blood. Target reverse prediction and complex network analysis yielded 40 potential anticoagulant targets of the medicinal. Gene Ontology(GO) term enrichment and Kyoto Encyclopedia of Genes and Genomes(KEGG) pathway enrichment analysis indicated that the targets mainly acted on the complement and coagulation cascade signaling pathway to exert the anticoagulant function. Among them, the key enzymes thrombin(THR) and coagulation factor Xa(FXa) in coagulation cascade and thrombosis were the drug targets for thromboembolic diseases. At the same time, molecular docking and cluster analysis showed that the medicinal had high selectivity for FXa. According to binding free energy score, 8 potential active components were selected for enzyme activity assay in vitro. The results demonstrated that 8 components inhibited THR and FXa, and the inhibition was stronger on FXa than on THR. The pharmacophore model of 8 active compounds was constructed, which suggested that the components had the common pharmacophore AAHH. The ADMET calculation result indicated that they had good pharmacokinetic properties and were safe. Based on target reverse prediction, complex network analysis, molecular docking and binding free energy calculation, anticoagulant activity in vitro, spatial binding conformation of molecules and targets, pharmacophore model construction, and ADMET calculation, this study preliminarily clarified the material basis and molecular mechanism of Angelicae Sinensis Radix in activating blood from the perspective of big data, and calculated the pharmacology and toxicology parameters of the active components. Our study, for the first time, revealed that the medicinal had obvious selectivity and pertinence for different coagulation proteins, reflecting the unique effect of different Chinese medicinals and the biological basis. Therefore, this study can provide clues for precision application of Angelicae Sinensis Radix and the development of the blood-activating components with modern technology.
Subject(s)
Anticoagulants/pharmacology , Blood Coagulation , Drug Design , Drugs, Chinese Herbal/pharmacology , Molecular Docking SimulationABSTRACT
Kidney malignant tumor is a type of primary renal cell carcinoma, and mainly refers to renal cancer. The incidence of kidney cancer and the number of hospital cases in China have been increasing. Based on the clinical medicine information of patients in the hospital information system(HIS) database of 37 hospitals in China, the combined medication of patients with kidney malignant tumor were analyzed by Tabu search algorithm, so as to analyze the combined medication of patients with kidney malignant tumor in real world. A total of 7 095 patients with kidney malignant tumor were included, the ratio of males to females was 2.11∶1, and the ratio of male patients increased gradually with age. About 3 933 patients(55.43%) showed a superior effect among those patients. The common therapies of patients with kidney malignant tumor were anti-tumor therapies and symptomatic therapies, including anti-infection, regulation of electrolyte balance, sedation and analgesia, analgesic, regulation of gastrointestinal function. The whole population of patients with kidney malignant tumor were mostly treated with anti-tumor drugs combined with more symptomatic therapies, while the anti-tumor therapies of the superiority population of patients were less combined with other drugs, with less combined medication. The result may be related to the stage of tumor or individual response to the therapeutic regimen. No matter for the whole population or for the superiority population of patients with kidney malignant tumor, the therapies was mainly Western medicines. Based on the pathogenesis of deficiency in origin and excess in superficiality with kidney malignant tumor, Chinese subgroups with formula for clearing heat and removing toxicity, formula for vigorate Qi and replenish the blood, formula for regulate Qi and invigorate the blood, laxative and hemostatic were more commonly used. In the future, further studies shall be conducted for combined therapies for patients of different stages, so as to play the advantages of multi-target, overall regulation, toxicity reduction and efficacy enhancement of traditional Chinese medicine, improve the life quality of patients with kidney malignant tumor, prolong their life time, and improve the survival rate of patients.
Subject(s)
Female , Humans , Male , Asian People , China , Drugs, Chinese Herbal , Hospital Information Systems , Kidney Neoplasms , Medicine, Chinese TraditionalABSTRACT
Objective: To explore the laws of core symptom and traditional Chinese medicine(TCM) prescription in treatment of the Yin deficiency syndrome of systemic lupus erythematosus (SLE), in order to provide the objective basis for the treatment of SLE with TCM based on complex network. Method: Complex network analysis method was used to retrospectively study 322 TCM prescriptions collected from the First Affiliated Hospital of Guangzhou University of Chinese Medicine between January 2011 and May 2017 and 134 literatures about treatment of SLE with TCM through computer retrieval. The topological property parameters of the complex network were calculated, and used to analyze the structure of the core network and the compatibility rule of symptom and TCM. Then the core syndrome, herbs, compatibility rules and characteristics of commonly used prescriptions for SLE were analyzed. Result: The results of analysis of complex network showed that the core TCM herbs for Yin deficiency syndrome of SLE mainly included Rehmanniae Radix, Moutan Cortex, Paeoniae Radix Rubra, Anemarrhenae Rhizoma, Scutellariae Radix, Artemisiae Annuae Herba, Cornt Fructus, Gentianae Macrophyllae Radix, Trionycis Carapax, Ligustri Lucidi Fructus, Paeoniae Radix Alba, Poria, Alismatis Rhizoma, Coicis Semen, Dioscoreae Rhizoma, Glycyrrhizae Radix et Rhizoma, Pinelliae Rhizoma.Core prescriptions included Qinghao Biejia Tang and Liuwei Dihuang Wan. Core syndromes included fatigue, poor sleep, anorexia, low fever, five upset heat, night sweats, dizziness, rash, skin erythema, facial red butterfly erythema, dark red rash, alopecia, weak waist and knees, joint pain, muscle pain, tinnitus, thirst, sore throat, red tongue, tongue with less fur, and thready and rapid pulse. Compared with the diagnostic criteria of the syndrome, the core symptoms included some new common clinical symptoms, such as poor sleep, anorexia, facial red butterfly erythema, dark red rash. Conclusion: The main pathogenesis of SLE is Yin deficiency and blood heat, so the treatment should be nourishing Yin and generating body fluid, removing pathogenic heat from blood and clearing deficient heat. In this study, the results of clinical retrospective review and computer retrieval by the complex network analysis method were basically consistent with the clinical application. It can be used as a reference for the clinical syndrome differentiation and treatment of Yin deficiency syndrome of SLE.
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Objective: Analyze the clinical application rule of Chinese patent medicine in cervical radiculopathy (CR) .Method: The clinical real-world data of CR were extracted by using information sharing system of traditional Chinese medicine and clinical research. Six hundred and twenty-eight inpatients and out patients with CR were enrolled from December 2012 to July 2014 in the information system database of Wangjing Hospital. The correlation analyses and mutual information value were recorded for Chinese patent medicine therapy application of all patients by using liquorice software. Complex network diagrams were generated. Result: Yuxuebi capsule and Jingshu granule is the highest frequency in application of Chinese patent medicine. Jingshu granule and Cobamamide for injection were the highest frequency in combined application of Chinese patent medicine and western medicine. Association frequency was 822, mutual information value was 268.07. Biqi capsule and Daiwenjiu cream were the highest frequency in combined application of Chinese patent medicine and topical drugs. Association frequency was 384, mutual information value was1754.76. Conclusion: The basic treating principle for CR was promoting blood circulation and removing blood stasis. The efficacy and safety of combined Chinese patent medicine with other medicine need further research
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Using node centrality evaluation algorithms and clustering algorithms in complex networks, this paper selects insomnia as study object, and explores the core Chinese materia medica (CMM) and CMM compatibility regularity of syndrome differentiation and treatment. Firstly, we construct the CMM network model of insomnia, and discover the core CMM nodes in this network using single-index evaluation algorithms. Then, the CMM network can be divided by the clustering algorithm CNM-centrality based on node centrality, and the compatibility regularity among CMM can be found accurately.
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In order to explore the compatible principles of Xiebai decoction family, formulae from ancient and modern Xiebai decoction family were collected and sorted in this study. The compatible characteristics, core herbs, as well as the relativity of herbs nature in Xiebai decoction family were analyzed based on scale free network and other data-mining methods such as association rules, clustering analysis and correspondence analysis. The scale free network results showed that in Xiebai decoction family, Mori Cortex-Lycii Cortex-Glycyrrhizae Radix et Rhizoma was used as the core compatible group and formed the complicated compatible network with other additional herbs; association rules results showed that the core herbs in such formulae included Mori Cortex, Lycii Cortex, Glycyrrhizae Radix et Rhizoma, scutellaria root, Platycodon root, Anemarrhena, and almond, which formed corresponding herbal pairs and compatibility; clustering analysis showed that Mori Cortex was the core herb in Xiebai decoction family, and Mori Cortex-Lycii Cortex-Glycyrrhizae Radix et Rhizoma was its main combination unit, which was always compatible with herbs of clearing heat, reducing phlegm, supplementing Qi and nourishing Yin to form the series prescriptions. The results indicated that the core compatibility features of Xiebai decoction family were clearing heat in lung and relieving cough and asthma, providing a basis for the clinical application of Xiebai decoction family.
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In order to analyze Shenxiong glucose injection in combined use with other medicines for cerebral infarction in real world, the basic information, Chinese and western medicine diagnosis information, doctors'advice information, and laboratory checking information for the patients with Shenxiong glucose injection in treatment of cerebral infarction were extracted from the hospital information system (HIS) of sixteen 3A hospitals. Apriori Algorithm was used to establish models, and Clementine 12.0 was used for correlation analysis. Then complex network was established to analyze the combined drug use and visualize the results. A total of 635 patients were included in the study, among which 599 patients (94.33%) showed superior effect. Shenxiong glucose injection was often used with platelet suppressant drug, neuroprotective agent, lipid regulating agents, free radical scavenger, vitamins and Chinese medicine blood activating and stasis eliminating agent in the treatment of cerebral infarction. In the patients with superior effect, neuroprotective agent and free radical scavengers were also used based on the combined use with Aspirin, hypolipidemic drugs and blood activating and stasis removing agents, highlighting the rain protection strategies. Shenxiong glucose injection in combined use with Chinese and western medicines for cerebral infarction complied with the latest clinical practice guideline on the treatment of cerebral infarction, and the application of neuroprotective agent was propitious to improve the therapeutic effect.
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This study was aimed to analyze the medication rules of AIDS fever by Professor Li Fazhi, in order to pro-vide the corresponding medication reference basis for Chinese medicine treatment of AIDS fever. The complex net-work analysis method was used. This study was conducted among AIDS fever patients treated by Professor Li Fazhi from September 2007 to June 2012 in Weishi County, Henan Province. The analysis was made on the etiology and pathogenesis of AIDS fever, syndrome differentiation and treatment as well as medication of senior famous Chinese medicine doctors. The results showed that through a multidimensional query analysis, the core medication in the treatment of AIDS fever included harmonization and heat-clearing herbs such as Bupleurum, Licorice, Scutellaria, as well as qi-supplementing and healthy qi reinforcing herbs such as Codonopsis and Astragalus. The core prescriptions were modified Xiaochaihu Decoction and Buzhong Y iqi Decoction. It was concluded that the treatment rules of AIDS fever by Professor Li Fazhi was to clear heat in combination with supplementing the center and boost qi.