scholarly journals Based on UPLC-Q-TOF-MS/MS, Systematic Network Pharmacology, and Molecular Docking to Explore the Potential Mechanism of Fructus Aurantii for Major Depression Disorder

2021 ◽  
Vol 2021 ◽  
pp. 1-11
Author(s):  
Yating Xie ◽  
Ying Liu ◽  
Peng Zheng ◽  
Tao Zhang ◽  
Xianwen Ye ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Major Depression ◽  
Mental Disease ◽  
Network Pharmacology ◽  
Ppi Network ◽  
Major Depression Disorder ◽  
Active Ingredients ◽  
Target Screening ◽  
Potential Signal ◽  
Depression Disorder

Background. Major Depression Disorder (MDD) is a common mental disease that has become one of the world’s major medical diseases. Currently, the Fructus Aurantii (FA) has been widely used to treat depression. However, the active substance ingredients and potential mechanisms of the shell antidepression have not yet been clarified. Method. First, we used ultraperformance liquid chromatography-quadrupole/time-of-flight tandem mass (UPLC-QTOF-MS/MS) technology to identify the chemical composition of the FA. Then, it is predicted for active ingredients, pharmaceutical disease target screening by DiscoveryStudio 2016 (DS), Metascape, and other databases, PPI network diagram, and FC core pathway. Finally, the system network pharmacology results are verified by molecular contact verification. Results. Forty-six compounds in FA were identified, and twelve active ingredients were determined. Various database information, PPI network analysis of 41 intersections, and 20 core targets including DRD2, MTOR, FASP3, and PIK3P1 were integrated. Finally, the MDD treatment is indicated by molecular docking, and the most relevant potential signal pathway is the PI3K-Akt signaling pathway.

scholarly journals Investigation of Active Ingredients and Mechanism of Sanao Decoction in the Treatment of Chronic Cough by Network Pharmacology

2020 ◽  
Author(s):  
Mengke Sheng ◽  
Xing Liu ◽  
Qingsong Qu ◽  
Xiaowen Wu ◽  
Yuyao Liao ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Signaling Pathway ◽  
Chronic Cough ◽  
Fluid Shear Stress ◽  
Oxidant Stress ◽  
Network Pharmacology ◽  
Ppi Network ◽  
Active Ingredients ◽  
Active Components ◽  
Pathway Network

Abstract Background: Chronic cough significantly affects human health and quality of life. Studies have shown that Sanao Decoction（SAD）can clinically treat chronic cough. To investigate its mechanisms, we used the method of network pharmacology to conduct research at the molecular level.Methods: The active ingredients and their targets were screened by pharmacokinetics parameters from the traditional Chinese medicine system pharmacology analysis platform (TCMSP). The relevant targets of chronic cough were obtained from two databases: GeneCards and DrugBank. Take the intersection to get potential targets of SAD to treat chronic cough and establish the component-target regulatory network by CytoScape3.7.2 and protein-protein interaction (PPI) network by STRING 1.0. The function of the target gene and related pathways were analyzed by the Gene Ontology (GO) and the Kyoto Encyclopedia of Genes and Genomes (KEGG) in the Database for Annotation, Visualization, and Integrated Discovery (DAVID). The significant pathways and their relevant targets were obtained and the target-pathway network was established by CytoScape3.7.2. Finally, molecular docking of the core active components and relevant targets was performed.Results: A total of 98 active components, 113 targets were identified. The component-target and target-pathway network of SAD and PPI network were established. Enrichment analysis of DAVID indicated that 2062 terms were in biological processes, 77 in cellular components, 142 in molecular functions and 20 significant pathways. In addition, the molecular docking showed that quercetin and luteolin had a good combination with the corresponding targets.Conclusions: It indicates that the active compounds of SAD, such as quercetin, luteolin, may act on AKT1, MAPK1, RELA, EGFR, BCL2 and regulate PI3K-Akt signaling pathway, AGE-RAGE signaling pathway in diabetic complications and Fluid shear stress and atherosclerosis pathway to exert the effects of anti-inflammatory, anti-airway remodeling, anti-oxidant stress and repair airway damage to treat chronic cough.

scholarly journals Exploring the Active Compounds of Traditional Mongolian Medicine Baolier Capsule (BLEC) in Patients with CAD Based on Network Pharmacology Analysis and Molecular Docking Method

2021 ◽  
Author(s):  
Mengqiu Wei ◽  
Jun Liu ◽  
Jun Lai ◽  
Meifang Leng ◽  
Zebing Ye ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Topological Analysis ◽  
Network Pharmacology ◽  
Pharmacological Effects ◽  
Ppi Network ◽  
Active Ingredients ◽  
Active Compounds ◽  
Docking Method ◽  
Traditional Mongolian Medicine ◽  
Molecular Docking Method

Abstract Baolier Capsule (BLEC) is a Traditional Mongolian Medicine comprising of fifteen herbs. In China, this medicine has been used to treat CAD for many years. However, the molecular mechanism of BLEC in the treatment of CAD is not yet fully understood. Hence, this study aims to illustrate the synergistic mechanism of BLEC in the treatment of CAD by using network pharmacology method and molecular docking. Searching and screening the active ingredients of different herbs in BLEC and target genes related to CAD in multiple databases. Subsequently, STRING and Cytoscape were used to analyze and construct the PPI network. In addition, clustering and topological analysis are used to analyze the PPI network. Then, using R project for GO and KEGG enrichment analysis. Finally, AutoDock was used to verify the binding ability between the active ingredient and the key target through molecular docking. There are 144 active components and 80 CAD-related targets that are identified in BLEC in the treatment of CAD. What is more, 8 core genes (AKT1, EGFR, FOS, etc.) were obtained by clustering and topological analysis. Further, GO and KEGG analysis showed that fluid shear stress and atherosclerosis is the key pathways for RWW to treat CAD. These results were validated by molecular docking method. Our research firstly revealed the basic pharmacological effects and relevant mechanisms of the BLEC in the treatment of CAD. The prediction results might facilitate the development of BLEC or its active compounds as alternative therapy for CAD. Our research first revealed the basic pharmacological effects and related mechanisms of BLEC in the treatment of CAD. The predicted results provide some theoretical support for BLEC or its important active ingredients to treat CAD.

scholarly journals Exploring the Mechanisms Underlying the Therapeutic Effect of Salvia Miltiorrhiza Against Diabetic Nephropathy Using Network Pharmacology and Molecular Docking

2020 ◽  
Author(s):  
Li-Li Zhang ◽  
Lin Han ◽  
Xin-Miao Wang ◽  
Yu Wei ◽  
Jing-Hui Zheng ◽  
...  
Keyword(s):  
Diabetic Nephropathy ◽  
Molecular Docking ◽  
Therapeutic Effect ◽  
Molecular Mechanisms ◽  
Function Analysis ◽  
Salvia Miltiorrhiza ◽  
Network Pharmacology ◽  
Pathway Enrichment Analysis ◽  
Ppi Network ◽  
Active Ingredients

Abstract BackgroundThe mechanisms underlying the therapeutic effect of Salvia Miltiorrhiza (SM) against diabetic nephropathy (DN) using systematic network pharmacology and molecular docking methods were examined.MethodsTCMSP database was used to screen the active ingredients of SM. Gene targets were obtained using Swiss Target Prediction and TCMSP databases. Related targets of DN were retrieved from the Genecards and DisGeNET databases. Next, a PPI network was constructed using the common targets of SM-DN in the STRING database. The Metascape platform was used for GO function analysis and Cytoscape plug-in ClueGO was used for KEGG pathway enrichment analysis. Molecular docking was performed using iGEMDOCK and AutoDock Vina software. Pymol and LigPlos were used for mapping the network. ResultsSixty-six active ingredients and 189 targets were screened from SM. Among them, 64 targets overlapped with DN targets. The PPI network diagram revealed that AKT1, VEGFA, IL6, TNF, MAPK1, TP53, EGFR, STAT3, MAPK14, and JUN were the top 10 relevant targets. GO and KEGG analyses mainly focused on advanced glycation end products, oxidative stress, inflammatory response, and immune regulation. Molecular docking revealed that the potential target genes closely related to DN, including TNF, NOS2, and AKT1, were more stable in combination with salvianolic acid B, and their stability was better than that of tanshinone IIA.ConclusionThis study reveals the active components and potential molecular mechanisms involved in the therapeutic effect of SM against DN and provides a reference for the wide application of SM in clinically managing DN.

scholarly journals Exploring the mechanisms underlying the therapeutic effect of Salvia miltiorrhiza on diabetic nephropathy using network pharmacology and molecular docking

2021 ◽  
Author(s):  
Lili Zhang ◽  
Lin Han ◽  
Xinmiao Wang ◽  
Yu Wei ◽  
Jinghui Zheng ◽  
...  
Keyword(s):  
Diabetic Nephropathy ◽  
Molecular Docking ◽  
Therapeutic Effect ◽  
Function Analysis ◽  
Salvia Miltiorrhiza ◽  
Tanshinone Iia ◽  
Network Pharmacology ◽  
Pathway Enrichment Analysis ◽  
Ppi Network ◽  
Active Ingredients

The mechanisms underlying the therapeutic effect of Salvia miltiorrhiza (SM) on diabetic nephropathy (DN) were examined using a systematic network pharmacology approach and molecular docking. The Traditional Chinese Medicine Systems Pharmacology (TCMSP) database was used to screen active ingredients of SM. Targets were obtained using the SwissTargetPrediction and TCMSP databases. Proteins related to DN were retrieved from the GeneCards and DisGeNET databases. A protein–protein interaction (PPI) network was constructed using common SM/DN targets in the STRING database. The Metascape platform was used for GO function analysis, and the Cytoscape plug-in ClueGO was used for KEGG pathway enrichment analysis. Molecular docking was performed using iGEMDOCK and AutoDock Vina software. Pymol and LigPlos were used for network mapping. Sixty-six active ingredients and 189 targets of SM were found. Sixty-four targets overlapped with DN-related proteins. The PPI network revealed that AKT1, VEGFA, IL6, TNF, MAPK1, TP53, EGFR, STAT3, MAPK14, and JUN were the 10 most relevant targets. Go and KEGG analyses revealed that the common targets of DN and SM were mainly involved in advanced glycation end products, oxidative stress, inflammatory response, and immune regulation. Molecular docking revealed that potential DN-related targets, includingTNF, NOS2, and AKT1, more stably bound with salvianolic acid B than with tanshinone IIA. In conclusion, this study revealed the active components and potential molecular therapeutic mechanisms of SM in DN and provides a reference for the wide application of SM in clinically managing DN.

scholarly journals Network Pharmacology and Molecular Docking Study on the Potential Mechanism of Yi-Qi-Huo-Xue-Tong-Luo Formula in Treating Diabetic Peripheral Neuropathy

2021 ◽  
Vol 2021 ◽  
pp. 1-16
Author(s):  
Yixuan Lin ◽  
Chuqiao Shen ◽  
Fanjing Wang ◽  
Zhaohui Fang ◽  
Guoming Shen
Keyword(s):  
Molecular Docking ◽  
Peripheral Neuropathy ◽  
Signaling Pathway ◽  
Diabetic Peripheral Neuropathy ◽  
Kegg Pathway ◽  
Network Pharmacology ◽  
Chemical Components ◽  
Ppi Network ◽  
Active Ingredients ◽  
Kegg Pathway Analysis

Objective. To investigate the potential mechanism of action of Yi-Qi-Huo-Xue-Tong-Luo formula (YQHXTLF) in the treatment of diabetic peripheral neuropathy (DPN). Methods. Network pharmacology and molecular docking techniques were used in this study. Firstly, the active ingredients and the corresponding targets of YQHXTLF were retrieved using the Traditional Chinese Medicine Systems Pharmacology (TCMSP) platform; subsequently, the targets related to DPN were retrieved using GeneCards, Online Mendelian Inheritance in Man (OMIM), Pharmgkb, Therapeutic Target Database (TTD) and Drugbank databases; the common targets of YQHXTLF and DPN were obtained by Venn diagram; afterwards, the “YQHXTLF Pharmacodynamic Component-DPN Target” regulatory network was visualized using Cytoscape 3.6.1 software, and Gene Ontology (GO) enrichment analysis and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway analysis were performed on the potential targets using R 3.6.3 software. Finally, molecular docking of the main chemical components in the PPI network with the core targets was verified by Autodock Vina software. Results. A total of 86 active ingredients and 229 targets in YQHXTLF were screened, and 81 active ingredients and 110 targets were identified to be closely related to diabetic peripheral neuropathy disease. PPI network mapping identified TP53, MAPK1, JUN, and STAT3 as possible core targets. KEGG pathway analysis showed that these targets are mostly involved in AGE-RAGE signaling pathway in diabetic complications, TNF signaling pathway, and MAPK signaling pathway. The molecular docking results showed that the main chemical components of YQHXTLF have a stable binding activity to the core pivotal targets. Conclusion. YQHXTLF may act on TP53, MAPK1, JUN, and STAT3 to regulate inflammatory response, apoptosis, or proliferation as a molecular mechanism for the treatment of diabetic peripheral neuropathy, reflecting its multitarget and multipathway action, and providing new ideas to further uncover its pharmacological basis and mechanism of action.

Belastungen in der Kindheit und dissoziative Symptomatik bei Patienten mit psychischen Störungen

2013 ◽  
Vol 42 (1) ◽  
pp. 24-33 ◽  
Author(s):  
Johanna Fiess ◽  
Astrid Steffen ◽  
Christian Pietrek ◽  
Brigitte Rockstroh
Keyword(s):  
Major Depression ◽  
Major Depression Disorder ◽  
Dissoziative Symptome ◽  
Kindheit Und Jugend ◽  
Depression Disorder

Theoretischer Hintergrund: Dissoziative Symptome treten bei verschiedenen psychischen Störungen auf und werden bei einigen Störungen mit traumatischen Erfahrungen assoziiert. Fragestellung: Wird der Zusammenhang zwischen dissoziativer Symptomatik und belastenden Erfahrungen moduliert durch die Art der Erfahrung und das Alter zum Zeitpunkt der Belastung? Methode: Bei 82 Patienten (Borderline-Persönlichkeitsstörung, BPS; Major Depression Disorder, MDD) und 54 gesunden Kontrollpersonen wurden per Interview belastende Erfahrungen während Kindheit und Jugend (3 – 16 Jahre) ermittelt. Zusammenhänge zwischen Belastung und dissoziativer Symptomatik wurden regressionsanalytisch unter Berücksichtigung von Diagnose und komorbider Posttraumatischer Belastungsstörung (PTBS) untersucht. Ergebnisse: Dissoziative Symptomatik korreliert bei BPD und MDD (mit komorbider PTBS) positiv mit emotionalem (neben sexuellem) Missbrauch und mit Belastungen in der Pubertät. Schlussfolgerung: Therapeutische Berücksichtigung emotionaler und pubertärer Belastung könnte die (Behandlung erschwerende) dissoziative Symptomatik reduzieren.

scholarly journals Network pharmacology and molecular docking study on the active ingredients of qidengmingmu capsule for the treatment of diabetic retinopathy

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Mingxu Zhang ◽  
Jiawei Yang ◽  
Xiulan Zhao ◽  
Ying Zhao ◽  
Siquan Zhu
Keyword(s):  
Diabetic Retinopathy ◽  
Molecular Docking ◽  
Molecular Mechanisms ◽  
Hypoxia Inducible Factor ◽  
Enrichment Analysis ◽  
Docking Study ◽  
Network Pharmacology ◽  
Biological Processes ◽  
Active Ingredients ◽  
Molecular Docking Study

AbstractDiabetic retinopathy (DR) is a leading cause of irreversible blindness globally. Qidengmingmu Capsule (QC) is a Chinese patent medicine used to treat DR, but the molecular mechanism of the treatment remains unknown. In this study, we identified and validated potential molecular mechanisms involved in the treatment of DR with QC via network pharmacology and molecular docking methods. The results of Ingredient-DR Target Network showed that 134 common targets and 20 active ingredients of QC were involved. According to the results of enrichment analysis, 2307 biological processes and 40 pathways were related to the treatment effects. Most of these processes and pathways were important for cell survival and were associated with many key factors in DR, such as vascular endothelial growth factor-A (VEGFA), hypoxia-inducible factor-1A (HIF-1Α), and tumor necrosis factor-α (TNFα). Based on the results of the PPI network and KEGG enrichment analyses, we selected AKT1, HIF-1α, VEGFA, TNFα and their corresponding active ingredients for molecular docking. According to the molecular docking results, several key targets of DR (including AKT1, HIF-1α, VEGFA, and TNFα) can form stable bonds with the corresponding active ingredients of QC. In conclusion, through network pharmacology methods, we found that potential biological mechanisms involved in the alleviation of DR by QC are related to multiple biological processes and signaling pathways. The molecular docking results also provide us with sound directions for further experiments.

scholarly journals Molecular mechanism underlying the hypolipidemic effect of Shanmei Capsule based on network pharmacology and molecular docking

2021 ◽  
Vol 29 ◽  
pp. 239-256
Author(s):  
Qian Wang ◽  
Lijing Du ◽  
Jiana Hong ◽  
Zhenlin Chen ◽  
Huijian Liu ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Signaling Pathway ◽  
Molecular Mechanism ◽  
Kegg Pathway ◽  
Network Pharmacology ◽  
Pathway Enrichment Analysis ◽  
Signal Pathways ◽  
Hypolipidemic Effect ◽  
Active Ingredients ◽  
Pathway Enrichment

BACKGROUND: Shanmei Capsule is a famous preparation in China. However, the related mechanism of Shanmei Capsule against hyperlipidemia has yet to be revealed. OBJECTIVE: To elucidate underlying mechanism of Shanmei Capsule against hyperlipidemia through network pharmacology approach and molecular docking. METHODS: Active ingredients, targets of Shanmei Capsule as well as targets for hyperlipidemia were screened based on database. Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment were performed via Database for Annotation, Visualization, and Integrated Discovery (DAVID) 6.8 database. Ingredient-target-disease-pathway network was visualized utilizing Cytoscape software and molecular docking was performed by Autodock Vina. RESULTS: Seventeen active ingredients in Shanmei Capsule were screened out with a closely connection with 34 hyperlipidemia-related targets. GO analysis revealed 40 biological processes, 5 cellular components and 29 molecular functions. A total of 15 signal pathways were enriched by KEGG pathway enrichment analysis. The docking results indicated that the binding activities of key ingredients for PPAR-α are equivalent to that of the positive drug lifibrate. CONCLUSIONS: The possible molecular mechanism mainly involved PPAR signaling pathway, Bile secretion and TNF signaling pathway via acting on MAPK8, PPARγ, MMP9, PPARα, FABP4 and NOS2 targets.

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