scholarly journals Exploring the prescription in rules and mechanism for cerebral infarction based on data mining and Network Pharmacology

2021 ◽  
Vol 3 (3) ◽  
pp. 12
Author(s):  
Bo Liu ◽  
ZiXiang Kou
Keyword(s):  
Data Mining ◽  
Cerebral Infarction ◽  
Network Pharmacology

scholarly journals Study on Medication Rules of Traditional Chinese Medicine against Antineoplastic Drug-Induced Cardiotoxicity Based on Network Pharmacology and Data Mining

2020 ◽  
Vol 2020 ◽  
pp. 1-15
Author(s):  
Wenchao Dan ◽  
Jinlei Liu ◽  
Xinyuan Guo ◽  
Boran Zhang ◽  
Yi Qu ◽  
...  
Keyword(s):  
Data Mining ◽  
Chinese Medicine ◽  
Traditional Chinese Medicine ◽  
Target Prediction ◽  
Antineoplastic Drug ◽  
Matrix Metalloproteinase 2 ◽  
Network Pharmacology ◽  
China National Knowledge Infrastructure ◽  
Drug Induced ◽  
Mitogen Activated Protein

Background and Aim. Antineoplastic drug-induced cardiotoxicity (ADIC) becomes the second leading cause of death for tumor survivors after tumor recurrence and metastasis, and there may be great room for development in the future of traditional Chinese medicine (TCM). However, the theory of anticardiotoxicity of TCM has not yet formed a system. This study aimed to explore the material basis and the rule of TCM against ADIC based on network pharmacology and data mining. Methods. The targets of antineoplastic drugs with cardiotoxicity were obtained from the National Center for Biotechnology Information (NCBI) database, China national knowledge infrastructure (CNKI) database, and Swiss Target Prediction platform. Then, the cardiotoxicity-related targets were derived from the Gene Cards, Disgenet, OMIM, and DrugBank databases, as well as the drug of current clinical guidelines. The targets both in these two sets were regarded as potential targets to alleviate ADIC. Then, candidate compounds and herbs were matched via Traditional Chinese Medicine Systems Pharmacology (TCMSP) platform. Cytoscape3.7.1 was used to set up the target-compound-herb network. Molecular docking between core targets and compounds was performed with AutodockVina1.1.2. The rules of herbs were summarized by analyzing their property, flavor, and channel tropism. Results. Twenty-one potential targets, 332 candidate compounds, and 400 kinds of herbs were obtained. Five core targets including potassium voltage-gated channel subfamily H member 2 (KCNH2), cyclin-dependent kinase 1 (CDK1), matrix metalloproteinase 2 (MMP2), mitogen-activated protein kinase1 (MAPK1), and tumor protein p53 (TP53) and 29 core compounds (beta-sitosterol, quercetin, kaempferol, etc.) were collected. Five core herbs (Yanhusuo, Gouteng, Huangbai, Lianqiao, and Gancao) were identified. Also, the TCM against ADIC were mainly bitter and acrid in taste, warm in property, and distributed to the liver and lung meridians. Conclusion. TCM against ADIC has great potential. Our study provides a new method and ideas for clinical applications of integrated Chinese and western medicine in treating ADIC.

scholarly journals Systematic Elucidation of the Potential Mechanisms of Core Chinese Materia Medicas in Treating Liver Cancer Based on Network Pharmacology

2020 ◽  
Vol 2020 ◽  
pp. 1-13
Author(s):  
Zhulin Wu ◽  
Lina Yang ◽  
Li He ◽  
Lianan Wang ◽  
Lisheng Peng
Keyword(s):  
Data Mining ◽  
Liver Cancer ◽  
Signaling Pathways ◽  
Target Genes ◽  
Primary Liver Cancer ◽  
Network Pharmacology ◽  
Data Mining Technique ◽  
Antitumor Effects ◽  
Bioactive Ingredients ◽  
Common Target

Objective. In this study, the data mining method was used to screen the core Chinese materia medicas (CCMMs) against primary liver cancer (PLC), and the potential mechanisms of CCMMs in treating PLC were analyzed based on network pharmacology. Methods. Traditional Chinese medicine (TCM) prescriptions for treating PLC were obtained from a famous TCM doctor in Shenzhen, China. According to the data mining technique, the TCM Inheritance Support System (TCMISS) was applied to excavate the CCMMs in the prescriptions. Then, bioactive ingredients and corresponding targets of CCMMs were collected using three different TCM online databases, and target genes of PLC were obtained from GeneCards and OMIM. Afterwards, common targets of CCMMs and PLC were screened. Furthermore, a network of CCMMs bioactive ingredients and common target gene was constructed by Cytoscape 3.7.1, and gene ontology (GO) and signaling pathways analyses were performed to explain the mechanism of CCMMs in treating PLC. Besides, protein-protein interaction (PPI) analysis was used to identify key target genes of CCMMs, and the prognostic value of key target genes was verified using survival analysis. Results. A total of 15 high-frequency Chinese materia medica combinations were found, and CCMMs (including Paeoniae Radix Alba, Radix Bupleuri, Macrocephalae Rhizoma, Coicis Semen, Poria, and Curcumae Radix) were identified by TCMISS. A total of 40 bioactive ingredients (e.g., quercetin, kaempferol, and naringenin) of CCMMs were obtained, and 202 common target genes of CCMMs and PLC were screened. GO analysis indicated that biological processes of CCMMs were mainly involved in response to drug, response to ethanol, etc. Pathway analysis demonstrated that CCMMs exerted its antitumor effects by acting on multiple signaling pathways, including PI3K-Akt, TNF, and MAPK pathways. Also, some key target genes of CCMMs were determined by PPI analysis, and four genes (MAPK3, VEGFA, EGF, and EGFR) were found to be correlated with survival in PLC patients. Conclusion. Based on data mining and network pharmacology methods, our results showed that the therapeutic effect of CCMMs on PLC may be realized by acting on multitargets and multipathways related to the occurrence and development of PLC.

scholarly journals Network pharmacology and molecular docking reveal the effective substances and active mechanisms of Dalbergia Odoriferain protecting against ischemic stroke

PLoS ONE ◽  
2021 ◽  
Vol 16 (9) ◽  
pp. e0255736
Author(s):  
Kedi Liu ◽  
Xingru Tao ◽  
Jing Su ◽  
Fei Li ◽  
Fei Mu ◽  
...  
Keyword(s):  
Ischemic Stroke ◽  
Molecular Docking ◽  
Cerebral Infarction ◽  
Binding Sites ◽  
Network Pharmacology ◽  
Dependent Manner ◽  
Bioactive Components ◽  
Neurological Score ◽  
Infarction Volume

Dalbergia Odorifera (DO) has been widely used for the treatment of cardiovascular and cerebrovascular diseasesinclinical. However, the effective substances and possible mechanisms of DO are still unclear. In this study, network pharmacology and molecular docking were used toelucidate the effective substances and active mechanisms of DO in treating ischemic stroke (IS). 544 DO-related targets from 29 bioactive components and 344 IS-related targets were collected, among them, 71 overlapping common targets were got. Enrichment analysis showed that 12 components were the possible bioactive components in DO, which regulating 9 important signaling pathways in 3 biological processes including ‘oxidative stress’ (KEGG:04151, KEGG:04068, KEGG:04915), ‘inflammatory response’(KEGG:04668, KEGG:04064) and ‘vascular endothelial function regulation’(KEGG:04066, KEGG:04370). Among these, 5 bioactive components with degree≥20 among the 12 potential bioactive components were selected to be docked with the top5 core targets using AutodockVina software. According to the results of molecular docking, the binding sites of core target protein AKT1 and MOL002974, MOL002975, and MOL002914 were 9, 8, and 6, respectively, and they contained 2, 1, and 0 threonine residues, respectively. And some binding sites were consistent, which may be the reason for the similarities and differences between the docking results of the 3 core bioactive components. The results of in vitro experiments showed that OGD/R could inhibit cell survival and AKT phosphorylation which were reversed by the 3 core bioactive components. Among them, MOL002974 (butein) had a slightly better effect. Therefore, the protective effect of MOL002974 (butein) against cerebral ischemia was further evaluated in a rat model of middle cerebral artery occlusion (MCAO) by detecting neurological score, cerebral infarction volume and lactate dehydrogenase (LDH) level. The results indicated that MOL002974 (butein) could significantly improve the neurological score of rats, decrease cerebral infarction volume, and inhibit the level of LDH in the cerebral tissue and serum in a dose-dependent manner. In conclusion, network pharmacology and molecular docking predicate the possible effective substances and mechanisms of DO in treating IS. And the results are verified by the in vitro and in vivo experiments. This research reveals the possible effective substances from DO and its active mechanisms for treating IS and provides a new direction for the secondary development of DO for treating IS.

scholarly journals Integrating Data Mining, Network Pharmacology, and Molecular Docking Verification to Investigate the Molecular Mechanism of Traditional Chinese Medicine Prescriptions for Treating Male Infertility

2021 ◽  
Author(s):  
Xue Bai ◽  
Yibo Tang ◽  
Qiang Li ◽  
Guimin Liu ◽  
Dan Liu ◽  
...  
Keyword(s):  
Data Mining ◽  
Molecular Docking ◽  
Chinese Medicine ◽  
Traditional Chinese Medicine ◽  
Male Infertility ◽  
Signaling Pathway ◽  
Molecular Mechanism ◽  
Oxidant Stress ◽  
Estrogen Signaling ◽  
Network Pharmacology

Abstract Background: Male infertility (MI) affects almost 5% adult men worldwide, and 75% of these cases are unexplained idiopathic. There are limitations in the current treatment due to the unclear mechanism of MI, which highlight the urgent need for a more effective strategy or drug. Traditional Chinese Medicine (TCM) prescriptions have been used to treat MI for thousands of years, but their molecular mechanism is not well defined. Methods: Aiming at revealing the molecular mechanism of TCM prescriptions on MI, a comprehensive strategy integrating data mining, network pharmacology, and molecular docking verification was performed. Firstly, we collected 289 TCM prescriptions for treating MI from National Institute of TCM Constitution and Preventive Medicine for 6 years. Then, Core Chinese Materia Medica (CCMM), the crucial combination of TCM prescriptions, was obtained by the TCM Inheritance Support System from China Academy of Chinese Medical Sciences. Next, the components and targets of CCMM in TCM prescriptions and MI-related targets were collected and analyzed through network pharmacology approach.Results: The results showed that the molecular mechanism of TCM prescriptions for treating MI are regulating hormone, inhibiting apoptosis, oxidant stress and inflammatory. Estrogen signaling pathway, PI3K-Akt signaling pathway, HIF-1 signaling pathway, and TNF signaling pathway are the most important signaling pathways. Molecular docking experiments were used to further validate network pharmacology results. Conclusions: This study not only discovers CCMM and the molecular mechanism of TCM prescriptions for treating MI, but may be helpful for the popularization and application of TCM treatment.

scholarly journals Discovery of Herbal Pairs Containing Gastrodia elata Based on Data Mining and the Delphi Expert Questionnaire and Their Potential Effects on Stroke through Network Pharmacology

2020 ◽  
Vol 2020 ◽  
pp. 1-16
Author(s):  
Rongrong Zhou ◽  
Yan Zhu ◽  
Wei Yang ◽  
Fengrong Zhang ◽  
Junwen Wang ◽  
...  
Keyword(s):  
Data Mining ◽  
Association Rules ◽  
Clinical Investigation ◽  
Herbal Medicines ◽  
Enrichment Analysis ◽  
Network Pharmacology ◽  
Gastrodia Elata ◽  
Pathway Network ◽  
Biological Targets ◽  
Medicinal Value

Background. Traditional Chinese medicine (TCM) formulae can be regarded as a source of new antistroke drugs. The aim of this study was to discover herbal pairs containing Gastrodia elata (Tianma, TM) from formulae based on data mining and the Delphi expert questionnaire. The proposed approach for discovering new herbal combinations, which included data mining, a clinical investigation, and a network pharmacology analysis, was evaluated in this study. Methods. A database of formulae containing TM was established. All possible herbal pairs were acquired by data mining association rules, and herbal pairs containing TM were screened according to the Support and Confidence levels. Taking stroke as the research object, the relationships between herbal pairs containing TM and stroke were explored by the Delphi expert questionnaire and statistical methods. To explore the effects of herbal pairs containing TM on stroke, a network pharmacology analysis was performed to predict core targets, biological functions, pathways, and mechanisms of action. Results. A total of 1903 formulae containing TM, involving 896 Chinese herbal medicines (CHMs) and 126 herbal pairs containing RG, were analyzed by association rules. A total of 27 herbal pairs were further screened according to the Support and Confidence levels. Twelve herbal pairs containing RG were added according to the expert questionnaires. Weightiness analysis showed that 9 groups of core herbal pairs contained RG, including TM-QX, TM-JH, TM-CX, TM-GG, TM-SJM, TM-JC, TM-SCP, TM-MJZ, and TM-GT. Two core herbal pairs, TM-JH and TM-CX, were randomly screened to explore their network pharmacological mechanisms in stroke. The important biological targets for network pharmacological analysis of TM-CX and TM-JH related to stroke were PTGS2, ACE, APP, NOS1, and NOS2. An herbal pair-compound-core target-pathway network (H-C-T-P network) was established, and arginine biosynthesis, arginine and proline metabolism, and the relaxin signaling pathway were identified by enrichment analysis. Conclusion. The herbal pairs of TM-CX and TM-JH obtained from data mining and the expert investigation were found to have effects of preventing and treating stroke through network pharmacology. This could be a viable approach to uncover hidden knowledge about TCM formulae and to discover herbal combinations with clinical and medicinal value based on data mining and questionnaires.

scholarly journals Underlying Mechanism and Active Ingredients of Tianma Gouteng Acting on Cerebral Infarction as Determined via Network Pharmacology Analysis Combined With Experimental Validation

2021 ◽  
Vol 12 ◽  
Author(s):  
Xiaolei Tang ◽  
Jing Lu ◽  
Haoyuan Chen ◽  
Lu Zhai ◽  
Yuxin Zhang ◽  
...  
Keyword(s):  
Cerebral Infarction ◽  
Neuronal Damage ◽  
Chemical Constituents ◽  
Glucose Deprivation ◽  
Network Pharmacology ◽  
Signal Pathways ◽  
Cellular Model ◽  
Hplc Fingerprint ◽  
Cellular Models ◽  
Bv2 Cells

Cerebral infarction (CI), a common cerebrovascular disease worldwide, is caused by unknown factors common to many diseases, including hypokalemia, respiratory diseases, and lower extremity venous thrombosis. Tianma Gouteng (TMGT), a traditional Chinese Medicine (TCM) prescription, has been used for the clinical treatment of CI. In this study, high-performance liquid chromatography (HPLC) fingerprint analysis was used to detect and identify major chemical constituents of TMGT. TCMSP and BATMAN-TCM databases were used to screen for active TMGT constituent compounds, while the GeneCards database was used to screen for protein targets associated with CI. Next, GO and KEGG enrichment analysis of these core nodes were performed to determine the identities of key associated biological processes and signal pathways. Meanwhile, a total of six possible gene targets of TMGT, including NFKBIA, PPARG, IL6, IL1B, CXCL8, and HIF1A, were selected for further study using two cellular models of CI. For one model, PC12 cells were treated under oxygen and glucose deprivation (OGD) conditions to generate an OGD cellular model of CI, while for the other model, BV2 cells were stimulated with lipopolysaccharide (LPS) to generate a cellular model of CI-associated inflammation. Ultimately TMGT treatment increased PPARγ expression and downregulated the expression of p-P65, p-IκBα, and HIF-1α in both OGD-induced and LPS-induced cell models of CI. In addition, molecular docking analysis showed that one TMGT chemical constituent, quercetin, may be a bioactive TMGT compound with activity that may be associated with the alleviation of neuronal damage and neuroinflammation triggered by CI. Moreover, additional data obtained in this work revealed that TMGT could inhibit neuroinflammation and protect brain cells from OGD-induced and LPS-induced damage by altering HIF-1α/PPARγ/NF-κB pathway functions. Thus, targeting this pathway through TMGT administration to CI patients may be a strategy for alleviating nerve injury and neuroinflammation triggered by CI.

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