scholarly journals Identification of “Multiple Components-Multiple Targets-Multiple Pathways” Associated with Naoxintong Capsule in the Treatment of Heart Diseases Using UPLC/Q-TOF-MS and Network Pharmacology

2016 ◽  
Vol 2016 ◽  
pp. 1-15 ◽  
Author(s):  
Xianghui Ma ◽  
Bin Lv ◽  
Pan Li ◽  
Xiaoqing Jiang ◽  
Qian Zhou ◽  
...  
Keyword(s):  
Drug Absorption ◽  
Heart Diseases ◽  
Network Pharmacology ◽  
Chemical Compositions ◽  
Active Components ◽  
Multiple Targets ◽  
Multiple Components ◽  
Main Components ◽  
Tof Ms ◽  
Universal Protein

Naoxintong capsule (NXT) is a commercial medicinal product approved by the China Food and Drug Administration which is used in the treatment of stroke and coronary heart disease. However, the research on the composition and mechanism of NXT is still lacking. Our research aimed to identify the absorbable components, potential targets, and associated pathways of NXT with network pharmacology method. We explored the chemical compositions of NXT based on UPLC/Q-TOF-MS. Then, we used the five principles of drug absorption to identify absorbable ingredients. The databases of PharmMapper, Universal Protein, and the Molecule Annotation System were used to predict the main targets and related pathways. By the five principles of drug absorption as a judgment rule, we identified 63 compositions that could be absorbed in the blood in all 81 chemical compositions. Based on the constructed networks by the significant regulated 123 targets and 77 pathways, the main components that mediated the efficacy of NXT were organic acids, saponins, and tanshinones. Radix Astragali was the critical herbal medicine in NXT, which contained more active components than other herbs and regulated more targets and pathways. Our results showed that NXT had a therapeutic effect on heart diseases through the pattern “multiple components-multiple targets-multiple pathways.”

scholarly journals Study on the Mechanisms and Experimental Verification of Cuscuta-Salvia (Tusizi-Danshen) in the Treatment of Polycystic Ovary Syndrome (PCOS) via Network Pharmacology

2021 ◽  
Author(s):  
Ying-ying Zhang ◽  
Jian-xiong Ma ◽  
Yu-tian Zhu ◽  
Yi-xuan Wang ◽  
Wang-qiang Chen ◽  
...  
Keyword(s):  
Dna Binding ◽  
Rna Polymerase Ii ◽  
Signaling Pathway ◽  
Polycystic Ovary ◽  
Network Pharmacology ◽  
Transcription Activator ◽  
Active Components ◽  
Ovary Syndrome ◽  
Core Genes ◽  
Tof Ms

Abstract Polycystic ovary syndrome (PCOS) is a sort of endocrine disease associated with Reproduction. The formula of Cuscuta-Salvia has been widely used in treatment of PCOS in clinic. However, its chemical and pharmacological are still not known in detail. First, the active components of Cuscuta-Salvia were identified by UHPLC-ESI-Q-TOF-MS and screened from TCMSP database, and the disease targets were obtained from the DisGeNET and GeneCards databases. Subsequently, common targets between Cuscuta-Salvia and PCOS were obtained via a Venn diagram. Second, a protein-protein interaction (PPI) network was established. Core genes were selected using Cytoscape software plugin. Third, the Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analysis were performed for common targets using “pathview” package in R. Finally, several core targets were verified via determination of qRT-PCR and HE staining. Combined UHPLC-ESI-Q-TOF-MS analysis with network pharmacology study, 14 active components were obtained. Eighty common targets were also obtained. Ten core genes were regulated by Cuscuta-Salvia in PCOS, including IL6, AKT1, VEGFA, TP53, TNF, MAPK1, JUN, EGF, CASP3, and EGFR. GO results showed that cellular response to drug, response to oxygen levels, response lipopolysaccharide, and response to molecule of bacterial origin in biological process (BP) category; membrane, transcription regulator complex, nuclear chromatin, postsynaptic membrane, and vesicle lumen in cellular component (CC) category; DNA-binding transcription factor binding, RNA polymerase II-specific DNA-binding transcription factor binding, DNA-binding transcription activator activity, RNA polymerase II-specific, DNA-binding transcription activator activity, and cytokine receptor binding in molecular function (MF) terms. KEGG enrichment pathway mainly involves in PI3K−Akt signaling pathway, MAPK signaling pathway, cellular senescence, TNF signaling pathway, and IL-17signaling pathway. Furthermore, based on an experimental study, Cuscuta-Salvia ameliorated the pathology of ovary, live and adipose tissue. Additional, Cuscuta-Salvia increased the mRNA expression of VEGFA. Cuscuta-Salvia decreased the mRNA expression of IL6, AKT1, TP53, MAPK1, JUN, EGF, AR, LHb, CYP17a1, and CYP19a1. Our results demonstrate that Cuscuta-Salvia may provide a novel pharmacology basis in an experimental model of PCOS via the regulation of the gene expression. This study lays a basis for subsequent research and clinical application.

scholarly journals Revealing Synergistic Mechanism of Multiple Components in Gandi Capsule for Diabetic Nephropathy Therapeutics by Network Pharmacology

2018 ◽  
Vol 2018 ◽  
pp. 1-11 ◽  
Author(s):  
Jian Zhang ◽  
Qiqiang Zhang ◽  
Xiaofei Chen ◽  
Yan Liu ◽  
Jiyang Xue ◽  
...  
Keyword(s):  
Diabetic Nephropathy ◽  
Interaction Network ◽  
Network Pharmacology ◽  
Active Components ◽  
Multiple Components ◽  
Uniprotkb Database ◽  
Synergistic Mechanism ◽  
Compound Database ◽  
Main Action ◽  
Herbal Medicinal

Gandi capsule, a traditional Chinese herbal medicinal formulation that consists of eight herbs, is used as a clinical therapy for diabetic nephropathy. To clarify the potential synergistic mechanism, this study adopted a network pharmacology strategy to screen the action targets that corresponded to the active components in the Gandi capsule. We first constructed a compound database of 315 components in the Gandi capsule and a target database of diabetic nephropathy, which included 155 target proteins. Six representative compounds were selected to dock with 99 proteins found in the UniProtKB database with their PDB code, and interaction networks between the active ingredients of the Gandi capsule and their targets were mapped out. Results revealed 47 proteins with a high affinity with at least one compound molecule in the Gandi capsule. The main action pathways closely related to the development of diabetic nephropathy were the TGF-β1, AMPK, insulin, TNF-α, and lipid metabolism pathways as per network pharmacology analysis. In the interaction network, ACC1, SOD2, COX2, PKC-B, IR, and ROCK1 proteins had the most frequent interactions with the six compounds. We performed visual molecular docking in silico and experimentally confirmed competitive component-protein binding by SPR and an enzyme activity test, which highlighted the relationships of wogonin to COX2 and SOD2, astragaloside IV to ACC1, and morroniside to ACC1. We concluded that the potential synergistic mechanism of the Gandi capsule resulted from high affinities with multiple proteins and intervention in multiple pathways in combination therapy of diabetic nephropathy.

scholarly journals Network pharmacology-based strategy to investigate pharmacological mechanisms of Ginkgo Biloba Extract for Aging

2020 ◽  
Author(s):  
Yanfei Liu ◽  
Yue Liu ◽  
Wantong Zhang ◽  
Mingyue Sun ◽  
Weiliang Weng ◽  
...  
Keyword(s):  
Oxidative Stress ◽  
Insulin Resistance ◽  
Ginkgo Biloba ◽  
Binding Capacity ◽  
Therapeutic Targets ◽  
Ginkgo Biloba Extract ◽  
Network Pharmacology ◽  
Active Components ◽  
Pathway Enrichment ◽  
Main Components

Abstract Background Aging represents the main risk factor for a number of debilitating diseases and contributes to increase in mortality. Previous studies have shown that ginkgo biloba extract (EGb) can prevent and treat aging-related diseases, but its pharmacological effects need to be further clarified. In this study, we proposed a network pharmacology-based method to identify the therapeutic pathways of EGb for aging.Methods The active components of EGb and targets of sample chemicals were obtained from TCMSP database. Aging-related genes were obtained by retrieving the Human Ageing Genomic Resources database and the JenAge Ageing Factor Database. Then, a network containing the interactions between the putative targets of EGb and known therapeutic targets of aging was built, which was used to investigate pharmacological mechanisms of EGb for Aging.Results 24 active components, 154 targets of active components of EGb and 308 targets of aging were obtained. Network construction and pathway enrichment were carried out after data integration. The research found that flavonoids (quercetin, luteolin, kaempferol) and beta-sitosterol might be the main active component of EGb. The top eight candidate targets, including PTGS2, PPARG, DPP4, GSK3B, CCNA2, AR, MAPK14, ESR1, were chosen as EGb’s main therapeutic targets. The results of pathway enrichment participated in various pathways associated with inhibiting oxidative stress, inhibiting inflammation, ameliorating insulin resistance and regulating cellular biological processes, etc. Molecular docking results showed that PPARG had better binding capacity with beta-sitosterol and PTGS2 had better binding capacity with kaempferol and quercetin.Conclusions The main components of EGb might act on multiple targets, such as PTGS2, PPARG, DPP4, GSK3B, etc., to regulate multiple pathways and played an anti- aging role by inhibiting oxidative stress, inhibiting inflammation, ameliorating insulin resistance.

scholarly journals Exploration of Ziziphi Spinosae Semen in Treating Insomnia Based on Network Pharmacology Strategy

2021 ◽  
Vol 2021 ◽  
pp. 1-12
Author(s):  
Gong Feipeng ◽  
Xie Luxin ◽  
Chen Beili ◽  
Yang Songhong ◽  
Wu Wenting ◽  
...  
Keyword(s):  
Coupling Effect ◽  
Interaction Network ◽  
Network Pharmacology ◽  
Active Ingredients ◽  
Active Components ◽  
Regulatory Relationship ◽  
Multiple Components ◽  
Natural Medicine ◽  
Drug Compound ◽  
Core Genes

Ziziphi Spinosae Semen (ZSS) is a common natural medicine used to treat insomnia, and to show clearly its method of action, we managed and did an in-depth discussion. Network pharmacology research is very suitable for the analysis of multiple components, multiple targets, and multiple pathways of Traditional Chinese Medicine (TCM). According to the relevant theory, we first carefully collected and screened the active ingredients in ZSS and received 11 active ingredients that may work. The targets going along with these active components were also strongly related to insomnia targets, 108 common genes were identified, and drug-compound-gene symbol-disease visualization network and protein-protein interaction network were constructed. Forty-eight core genes were identified by PPI analysis and subjected to GO functional analysis with KEGG pathway analysis. The results of GO analysis pointed that there were 998 gene ontology items for the treatment of insomnia, including terms of 892 biological processes, 47 cellular components, and 59 molecular functions. It mainly shows the coupling effect and transport mode of some proteins in the biological pathways of ZSS in the treatment of insomnia and explains the mechanism of action through the connection between the target and the cell biomembrane. KEGG enrichment analyzed 19 signaling pathways, which were collectively classified into seven categories. We have identified the potential pathways of ZSS against insomnia and obtained the regulatory relationship between core genes and pathways and know that the same target can be regulated by multiple components at the same time. The results of molecular docking also prove this conclusion. We sought to provide a new analytical approach to explore TCM treatments for diseases using network pharmacology analysis tools.

scholarly journals Integrated network pharmacology and molecular docking approaches to reveal the synergistic mechanism of multiple components in Venenum Bufonis for ameliorating heart failure

PeerJ ◽  
2020 ◽  
Vol 8 ◽  
pp. e10107
Author(s):  
Wei Ren ◽  
Zhiqiang Luo ◽  
Fulu Pan ◽  
Jiali Liu ◽  
Qin Sun ◽  
...  
Keyword(s):  
Heart Failure ◽  
Molecular Docking ◽  
Docking Studies ◽  
Network Pharmacology ◽  
Active Components ◽  
Integrated Network ◽  
Multiple Components ◽  
Therapeutic Mechanism ◽  
Synergistic Mechanism ◽  
Leading Compounds

Venenum Bufonis (VB), also called Chan Su in China, has been extensively used as a traditional Chinese medicine (TCM) for treating heart failure (HF) since ancient time. However, the active components and the potential anti-HF mechanism of VB remain unclear. In the current study, the major absorbed components and metabolites of VB after oral administration in rats were first collected from literatures. A total of 17 prototypes and 25 metabolites were gathered. Next, a feasible network-based pharmacological approach was developed and employed to explore the therapeutic mechanism of VB on HF based on the collected constituents. In total, 158 main targets were screened out and considered as effective players in ameliorating HF. Then, the VB components–main HF putative targets–main pathways network was established, clarifying the underlying biological process of VB on HF. More importantly, the main hubs were found to be highly enriched in adrenergic signalling in cardio-myocytes. After verified by molecular docking studies, four key targets (ATP1A1, GNAS, MAPK1 and PRKCA) and three potential active leading compounds (bufotalin, cinobufaginol and 19-oxo-bufalin) were identified, which may play critical roles in cardiac muscle contraction. This study demonstrated that the integrated strategy based on network pharmacology and molecular docking was helpful to uncover the synergistic mechanism of multiple constituents in TCM.

scholarly journals A Combined Phytochemistry and Network Pharmacology Approach to Reveal the Effective Substances and Mechanisms of Wei-Fu-Chun Tablet in the Treatment of Precancerous Lesions of Gastric Cancer

2020 ◽  
Vol 11 ◽  
Author(s):  
Huijun Wang ◽  
Ruoming Wu ◽  
Dong Xie ◽  
Liqin Ding ◽  
Xing Lv ◽  
...  
Keyword(s):  
Gastric Cancer ◽  
Precancerous Lesions ◽  
Therapeutic Targets ◽  
Mapk Signaling ◽  
Mitogen Activated Protein Kinase ◽  
Negative Ion ◽  
Network Pharmacology ◽  
Chemical Components ◽  
Active Components ◽  
Tof Ms

Wei-Fu-Chun (WFC) tablet is a commercial medicinal product approved by China Food and Drug Administration, which is made of Panax ginseng C.A.Mey., Citrus aurantium L., and Isodon amethystoides (Benth.). WFC has been popularly used for the treatment of precancerous lesions of gastric cancer (PLGC) in clinical practice. In this study, a UHPLC-ESI-Q-TOF/MS method in both positive and negative ion mode was employed to rapidly survey the major constituents of WFC. 178 compounds including diterpenoids, triterpenes, sesquiterpenes, flavonoids, saponins, phenylpropanoids, lignans, coumarins, organic acids, fatty acids, quinones, and sterols, were identified by comparing their retention times, accurate mass within 5 ppm error, and MS fragmentation ions. In addition, 77 absorbed parent molecules and nine metabolites in rat serum were rapidly characterized by UHPLC-ESI-Q-TOF/MS. The network pharmacology method was used to predict the active components, corresponding therapeutic targets, and related pathways of WFC in the treatment of PLGC. Based on the main compounds in WFC and their metabolites in rat plasma and existing databases, 13 active components, 48 therapeutic targets, and 61 pathways were found to treat PLGC. The results of PLGC experiment in rats showed that WFC could improve the weight of PLGC rats and the histopathological changes of gastric mucosa partly by inhibiting Mitogen-activated protein kinase (MAPK) signaling pathway to increase pepsin secretion. This study offers an applicable approach to identify chemical components, absorbed compounds, and metabolic compounds in WFC, and provides a method to explore bioactive ingredients and action mechanisms of WFC.

scholarly journals Impact of different post-harvest processing methods on the chemical compositions of peony root

2018 ◽  
Vol 72 (3) ◽  
pp. 757-767 ◽  
Author(s):  
Shu Zhu ◽  
Aimi Shirakawa ◽  
Yanhong Shi ◽  
Xiaoli Yu ◽  
Takayuki Tamura ◽  
...  
Keyword(s):  
Enzymatic Degradation ◽  
Chemical Compositions ◽  
Active Components ◽  
Processing Methods ◽  
C Storage ◽  
Peony Root ◽  
Bright Color ◽  
Main Components ◽  
The Impact ◽  
Processing Steps

Abstract The impact of key processing steps such as boiling, peeling, drying and storing on chemical compositions and morphologic features of the produced peony root was investigated in detail by applying 15 processing methods to fresh roots of Paeonia lactiflora and then monitoring contents of eight main components, as well as internal root color. The results showed that low temperature (4 °C) storage of fresh roots for approximately 1 month after harvest resulted in slightly increased and stable content of paeoniflorin, which might be due to suppression of enzymatic degradation. This storage also prevented roots from discoloring, facilitating production of favorable bright color roots. Boiling process triggered decomposition of polygalloylglucoses, thereby leading to a significant increase in contents of pentagalloylglucose and gallic acid. Peeling process resulted in a decrease of albiflorin and catechin contents. As a result, an optimized and practicable processing method ensuring high contents of the main active components in the produced root was developed.

scholarly journals Network Pharmacology-Based Strategy to Investigate the Pharmacological Mechanisms of Ginkgo biloba Extract for Aging

2020 ◽  
Vol 2020 ◽  
pp. 1-10
Author(s):  
Yanfei Liu ◽  
Yue Liu ◽  
Wantong Zhang ◽  
Mingyue Sun ◽  
Weiliang Weng ◽  
...  
Keyword(s):  
Oxidative Stress ◽  
Insulin Resistance ◽  
Ginkgo Biloba ◽  
Binding Capacity ◽  
Therapeutic Targets ◽  
Ginkgo Biloba Extract ◽  
Network Pharmacology ◽  
Active Components ◽  
Pathway Enrichment ◽  
Main Components

Aging is a main risk factor for a number of debilitating diseases and contributes to an increase in mortality. Previous studies have shown that Ginkgo biloba extract (EGb) can prevent and treat aging-related diseases, but its pharmacological effects need to be further clarified. This study aimed to propose a network pharmacology-based method to identify the therapeutic pathways of EGb for aging. The active components of EGb and targets of sample chemicals were obtained from the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP) database. Information on aging-related genes was obtained from the Human Ageing Genomic Resources database and JenAge Ageing Factor Database. Subsequently, a network containing the interactions between the putative targets of EGb and known therapeutic targets of aging was established, which was used to investigate the pharmacological mechanisms of EGb for aging. A total of 24 active components, 154 targets of active components of EGb, and 308 targets of aging were obtained. Network construction and pathway enrichment were conducted after data integration. The study found that flavonoids (quercetin, luteolin, and kaempferol) and beta-sitosterol may be the main active components of EGb. The top eight candidate targets, namely, PTGS2, PPARG, DPP4, GSK3B, CCNA2, AR, MAPK14, and ESR1, were selected as the main therapeutic targets of EGb. Pathway enrichment results in various pathways were associated with inhibition of oxidative stress, inhibition of inflammation, amelioration of insulin resistance, and regulation of cellular biological processes. Molecular docking results showed that PPARG had better binding capacity with beta-sitosterol, and PTGS2 had better binding capacity with kaempferol and quercetin. The main components of EGb may act on multiple targets, such as PTGS2, PPARG, DPP4, and GSK3B, to regulate multiple pathways, and play an antiaging role by inhibiting oxidative stress, inhibiting inflammation, and ameliorating insulin resistance.

scholarly journals Study on the Sleep-Improvement Effects of Hemerocallis citrina Baroni in Drosophila melanogaster and Targeted Screening to Identify Its Active Components and Mechanism

Foods ◽  
2021 ◽  
Vol 10 (4) ◽  
pp. 883
Author(s):  
Yuxuan Liang ◽  
Riming Huang ◽  
Yongchun Chen ◽  
Jing Zhong ◽  
Jie Deng ◽  
...  
Keyword(s):  
Drosophila Melanogaster ◽  
High Resolution Mass Spectrometry ◽  
Sleep Time ◽  
Network Pharmacology ◽  
Dependent Manner ◽  
Bioactive Components ◽  
Active Components ◽  
Edible Plant ◽  
Hemerocallis Citrina ◽  
Ultrahigh Performance Liquid Chromatography

Hemerocallis citrina Baroni (HC) is an edible plant in Asia, and it has been traditionally used for sleep-improvement. However, the bioactive components and mechanism of HC in sleep-improvement are still unclear. In this study, the sleep-improvement effect of HC hydroalcoholic extract was investigated based on a caffeine-induced insomnia model in Drosophila melanogaster (D. melanogaster), and the ultrahigh-performance liquid chromatography coupled with electrospray ionization quadrupole Orbitrap high-resolution mass spectrometry (UHPLC-ESI-Orbitrap-MS) and network pharmacology strategy were further combined to screen systematically the active constituents and mechanism of HC in sleep-improvement. The results suggested HC effectively regulated the number of nighttime activities and total sleep time of D. melanogaster in a dose-dependent manner and positively regulated the sleep bouts and sleep duration of D. melanogaster. The target screening suggested that quercetin, luteolin, kaempferol, caffeic acid, and nicotinic acid were the main bioactive components of HC in sleep-improvements. Moreover, the core targets (Akt1, Cat, Ple, and Sod) affected by HC were verified by the expression of the mRNA of D. melanogaster. In summary, this study showed that HC could effectively regulate the sleep of D. melanogaster and further clarifies the multi-component and multi-target features of HC in sleep-improvement, which provides a new insight for the research and utilization of HC.

Sign in / Sign up

Export Citation Format

Share Document