scholarly journals Identification of key transporters mediating uptake of aconitum alkaloids into the liver and kidneys and the potential mechanism of detoxification by active ingredients of liquorice

RSC Advances ◽  
2019 ◽  
Vol 9 (28) ◽  
pp. 16136-16146 ◽  
Author(s):  
Yufei He ◽  
Ze Wang ◽  
Weidang Wu ◽  
Ying Xie ◽  
Zihong Wei ◽  
...  
Keyword(s):  
Potential Mechanism ◽  
Active Ingredients ◽  
Aconitum Alkaloids ◽  
Bioactive Ingredients

Liquorice may alleviate the toxicity of bioactive ingredients of aconite by inhibiting transporters mediating uptake in the liver/kidneys.

scholarly journals Network Pharmacology-Based Study on the Mechanism of Aloe Vera for Treating Cancer

2021 ◽  
Vol 2021 ◽  
pp. 1-8
Author(s):  
Jing Xie ◽  
Jun Wu ◽  
Sihui Yang ◽  
Huaijun Zhou
Keyword(s):  
Molecular Docking ◽  
Drug Targets ◽  
Aloe Vera ◽  
Beta Carotene ◽  
Network Pharmacology ◽  
Potential Mechanism ◽  
Active Ingredients ◽  
Protein Protein Interaction ◽  
Target Network ◽  
Molecule Docking

Background. Aloe vera has long been considered an anticancer herb in different parts of the world. Objective. To explore the potential mechanism of aloe vera in the treatment of cancer using network pharmacology and molecule docking approaches. Methods. The active ingredients and corresponding protein targets of aloe vera were identified from the TCMSP database. Targets related to cancer were obtained from GeneCards and OMIM databases. The anticancer targets of aloe vera were obtained by intersecting the drug targets with the disease targets, and the process was presented in the form of a Venn plot. These targets were uploaded to the String database for protein-protein interaction (PPI) analysis, and the result was visualized by Cytoscape software. Go and KEGG enrichment were used to analyze the biological process of the target proteins. Molecular docking was used to verify the relationship between the active ingredients of aloe vera and predicted targets. Results. By screening and analyzing, 8 active ingredients and 174 anticancer targets of aloe vera were obtained. The active ingredient-anticancer target network constructed by Cytoscape software indicated that quercetin, arachidonic acid, aloe-emodin, and beta-carotene, which have more than 4 gene targets, may play crucial roles. In the PPI network, AKT1, TP53, and VEGFA have the top 3 highest values. The anticancer targets of aloe vera were mainly involved in pathways in cancer, prostate cancer, bladder cancer, pancreatic cancer, and non-small-cell lung cancer and the TNF signaling pathway. The results of molecular docking suggested that the binding ability between TP53 and quercetin was the strongest. Conclusion. This study revealed the active ingredients of aloe vera and the potential mechanism underlying its anticancer effect based on network pharmacology and provided ideas for further research.

scholarly journals A network pharmacology based approach for predicting active ingredients and potential mechanism of Lianhuaqingwen capsule in treating COVID-19

2021 ◽  
Vol 18 (8) ◽  
pp. 1866-1876
Author(s):  
Xiaobo Zhang ◽  
Rui Gao ◽  
Zubing Zhou ◽  
Xuehua Tang ◽  
Jingjing Lin ◽  
...  
Keyword(s):  
Network Pharmacology ◽  
Potential Mechanism ◽  
Active Ingredients

scholarly journals Exploring the Potential Mechanism of Xiaokui Jiedu Decoction for Ulcerative Colitis Based on Network Pharmacology and Molecular Docking

2021 ◽  
Vol 2021 ◽  
pp. 1-11
Author(s):  
Bin Wang ◽  
Yang Liu ◽  
Jianhui Sun ◽  
Nailin Zhang ◽  
Xiaojia Zheng ◽  
...  
Keyword(s):  
Ulcerative Colitis ◽  
Molecular Docking ◽  
Enrichment Analysis ◽  
Network Pharmacology ◽  
Therapeutic Effects ◽  
Potential Mechanism ◽  
Related Gene ◽  
Active Ingredients ◽  
Colon Cells ◽  
Hub Gene

Introduction. Network pharmacology is in line with the holistic characteristics of TCM and can be used to elucidate the complex network of interactions between disease-specific genes and compounds in TCM herbal medicines. Here, we investigate the pharmacological mechanism of Xiaokui Jiedu decoction (XJD) for the treatment of ulcerative colitis (UC). Methods. The Computational Systems Biology Laboratory Platform (TCMSP) database was searched and screened for the active ingredients of all drugs in XJD. The Uniport database was used to retrieve possible gene targets for the therapeutic effects of XJD. GeneCards, PharmGKB, TTD, and OMIM databases were used to retrieve XJD-related gene targets. A herb-compound-protein network and a protein-protein interaction (PPI) network were constructed, and hub genes were screened for Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analyses. Finally, molecular docking was performed to validate the interrelationship between disease target proteins and active drug components. Results. A total of 135 XJD potential action targets, 5097 UC-related gene targets, and 103 XJD-UC intersection gene targets were screened. The hub gene targets of XJD that exert therapeutic effects on UC are RB1, MAPK1, TP53, JUN, NR3C1, MAPK3, and ESR1. GO enrichment analysis showed 741 biofunctional enrichments, and KEGG enrichment analysis showed 124 related pathway enrichments. Molecular docking showed that the active components of XJD (β-sitosterol, kaempferol, formononetin, quercetin, and luteolin) showed good binding activities to five of the six hub gene targets. Discussion. The active ingredients of XJD (β-sitosterol, kaempferol, formononetin, quercetin, and luteolin) may regulate the inflammatory and oxidative stress-related pathways of colon cells during the course of UC by binding to the hub gene targets. This may be a potential mechanism of XJD in the treatment of UC.

scholarly journals The Network Pharmacology Study And Molecular Docking To Investigate The Potential Mechanism of Acoritataninowii Rhizoma Against Alzheimer's Disease

2021 ◽  
Author(s):  
Jiali Pang ◽  
Jiali Pang ◽  
Zhi-Kun Qiu
Keyword(s):  
Alzheimer’S Disease ◽  
Alzheimer's Disease ◽  
Molecular Docking ◽  
Fluid Shear Stress ◽  
Venn Diagram ◽  
Network Pharmacology ◽  
Epstein Barr Virus Infection ◽  
Overlapping Genes ◽  
Potential Mechanism ◽  
Bioactive Ingredients

Abstract Background and objective: Alzheimer's Disease (AD) is considered as a progressively developing neurodegenerative disease with an insidious onset that induces increased cost of social burden and decreased quality of life. Acoritataninowii Rhizoma produced the effects of resuscitating and eliminating phlegm, dispelling dampness and appetizing, refreshing mind and nourishing the mind, and exerted the activities of anti-dementia and improving learning and memory. while little was relevant to its anti-AD mechanism. The present study explored the potential mechanism of Acoritataninowii Rhizoma defend AD by network pharmacology and molecular docking.Methods: The bioactive ingredients of Acoritataninowii Rhizoma were screened by absorption, distribution, metabolism as well as excretion evaluation and obtained from databases retrieval. Genes associated with AD or ingredients were searching by databases, and the overlapping genes between AD and ingredients were analyzed by the Venn diagram. Moreover, the network of Acoritataninowii Rhizoma-ingredients-targets-AD was visualized by cytoscape software. Furthermore, protein-protein interaction, gene ontology, pathway enrichment and molecular docking were conducted to evaluate potential factors of Acoritataninowii Rhizoma against AD.Results: 4 potential compounds were considered as bioactive ingredients after screening ADME. 81 ingredients-related genes and 6765 AD-related genes were screened by databases with 61 overlapping genes. The bioactive ingredients derived from Acoritataninowii Rhizoma (e.g Cycloartenol, (1R,3aS,4R,6aS)-1,4-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan, 8-Isopentenyl-kaempferol, kaempferol) and target proteins (e.g AKT1, JUN, ESR1, CASP3, MAPK14, RELA) with high degree in the network were associated with in mitogen-activated protein kinase (MAPK) of DNA-binding transcription factor. Moreover, Acoritataninowii Rhizoma might play a significant in the treatment of AD which induced Fluid shear stress and atherosclerosis, Kaposi sarcoma-associated herpesvirus infection, Epstein-Barr virus infection, AGE-RAGE signaling pathway in diabetic complications.Conclusion: The bioactive ingredients and potential mechnism of Acoritataninowii Rhizoma defended AD was analyzed by network pharmacology and molecular docking. This study provided a research basis and scientific evidence for supporting the activities of Acoritataninowii Rhizoma against AD.

scholarly journals A Network Pharmacology Approach to Determine Active Compounds and Action Mechanisms of Ge-Gen-Qin-Lian Decoction for Treatment of Type 2 Diabetes

2014 ◽  
Vol 2014 ◽  
pp. 1-12 ◽  
Author(s):  
Huiying Li ◽  
Linhua Zhao ◽  
Bo Zhang ◽  
Yuyu Jiang ◽  
Xu Wang ◽  
...  
Keyword(s):  
Therapeutic Strategies ◽  
Mechanisms Of Action ◽  
Network Pharmacology ◽  
Active Ingredients ◽  
Action Mechanisms ◽  
Powerful Means ◽  
Bioactive Ingredients ◽  
Herbal Formulae ◽  
Target Profile

Traditional Chinese medicine (TCM) herbal formulae can be valuable therapeutic strategies and drug discovery resources. However, the active ingredients and action mechanisms of most TCM formulae remain unclear. Therefore, the identification of potent ingredients and their actions is a major challenge in TCM research. In this study, we used a network pharmacology approach we previously developed to help determine the potential antidiabetic ingredients from the traditional Ge-Gen-Qin-Lian decoction (GGQLD) formula. We predicted the target profiles of all available GGQLD ingredients to infer the active ingredients by clustering the target profile of ingredients with FDA-approved antidiabetic drugs. We also applied network target analysis to evaluate the links between herbal ingredients and pharmacological actions to help explain the action mechanisms of GGQLD. According to the predicted results, we confirmed that a novel antidiabetic ingredient fromPuerariae Lobatae radix(Ge-Gen), 4-Hydroxymephenytoin, increased the insulin secretion in RIN-5F cells and improved insulin resistance in 3T3-L1 adipocytes. The network pharmacology strategy used here provided a powerful means for identifying bioactive ingredients and mechanisms of action for TCM herbal formulae, including Ge-Gen-Qin-Lian decoction.

scholarly journals Network Pharmacology-based Strategy for Predicting Active Ingredients and Potential Targets of Coptis Chinensis Franch in Polycystic Ovary Syndrome

2020 ◽  
Author(s):  
Jianxiong Ma ◽  
Miaoyong Ye ◽  
Ke Ma ◽  
Kang Zhou ◽  
YingYing Zhang ◽  
...  
Keyword(s):  
Gene Ontology ◽  
Chinese Medicine ◽  
Polycystic Ovary ◽  
Interaction Network ◽  
Network Pharmacology ◽  
Active Ingredients ◽  
Coptis Chinensis ◽  
Ovary Syndrome ◽  
R Language ◽  
Bioactive Ingredients

Abstract Background: Polycystic ovary syndrome (PCOS) is a disease that causes low fertility in females. Coptis chinensis (CC) has been used to clear away heat and dampness, purify fire, and detoxify in traditional Chinese medicine (TCM). Although CC has demonstrated efficacy against PCOS in clinical practice, there is no available data regarding the bioactive ingredients, component targets, and confirmed molecular mechanism of this drug combination.Methods: A network pharmacology approach was applied to analyze the bioactive ingredients, component targets, and core signaling pathways of CC. The TCM systems pharmacology database and analysis platform (TCMSP) was used to screen effective active ingredients and targets of CC. The GeneCards, OMIM, and PharmGkb databases was utilized to screen disease targets for PCOS. R language software was used to screen common targets of drugs and diseases. Cytoscape software (version 3.7.1) was utilized to build a drug-active ingredient-disease target interaction network, and the STRING platform was utilized to construct a common target protein-protein interaction network, including 102 nodes and 221 edges. OmicShare tools was used to analysis Gene ontology (GO) biological function analysis and Kyoto Encyclopedia of Genes and Genomes (KEGG) path enrichment. Schrodinger software was used to evaluate the interaction between active components and their targets and explore binding modes.Results: 14 effective active ingredients and 218 targets of CC were screened by TCMSP platform. 3517 disease targets for PCOS were obtianed by the disease database and 102 common targets of drugs and diseases were screened through R language software. Key targets of CC for the treatment of PCOS included JUN, MAPK, IL-6, CXCL8, FOS, and IL1B. A total of 123 Gene Ontology (GO) terms and 129 pathways were acquired by analyzing the enrichment of GO and KEGG. It is speculated that the AGEs/RAGE, TNF, IL-17, MAPK and HIF-1 signaling pathways are closely related to PCOS and may be the core pathways involved in PCOS. The molecular docking results showed that quercetin has a higher degree of binding to core targets (eg: IL-6, IL- 1β, MAPK, CXCL8) related to the inflammatory pathway.Conclusions: This preliminary study verified the basic pharmacological effects and mechanisms of CC, a Chinese medicine, in the treatment of PCOS. Particularly, the effect of CC on inflammation and glucose metabolism pathway was noteworthy. This study provides new insights for the systematic exploration of the mechanism of action of Chinese medicine.

scholarly journals Exploration of the Potential Mechanism of Tao Hong Si Wu Decoction for the Treatment of Breast Cancer Based on Network Pharmacology and In Vitro Experimental Verification

2021 ◽  
Vol 11 ◽  
Author(s):  
Shi Huang ◽  
Yan Chen ◽  
Lingyu Pan ◽  
Changyi Fei ◽  
Ni Wang ◽  
...  
Keyword(s):  
Breast Cancer ◽  
Cell Proliferation ◽  
Network Pharmacology ◽  
Signal Pathways ◽  
Therapeutic Effects ◽  
Dependent Manner ◽  
Potential Mechanism ◽  
Active Ingredients ◽  
The Core

BackgroundTao Hong Si Wu Decoction (THSWD) is a well-known traditional Chinese medicine used clinically alone or combined with drugs to treat breast cancer. However, there has been no study to date on the underlying mechanisms of its therapeutic effects.ObjectivesTo explore the potential mechanism of THSWD for the treatment of breast cancer using network pharmacology and experimental research.MethodsThe active ingredients of THSWD were screened according to Lipinski’s rule of five based on the 107 ingredients of THSWD identified by UPLC-Q-TOF-MSE. The targets of THSWD and breast cancer from multiple databases were collected, and a Compound-Target-Pathway network based on protein-protein interaction (PPI) was constructed. Gene ontology (GO) analysis and KEGG pathway analysis were performed via the DAVID server. Molecular docking studies verified the selected key ingredients and key targets. The results of network pharmacology were verified by in vitro experiments. Including the effects of THSWD drug-containing rat serum (THSWD serum) on cell proliferation, and on the targets HRAS, MAPK1, AKT1, GRB2, and MAPK14 were assayed by RT-qPCR and Western blot assays.ResultsIn total, 27 active ingredients including 8 core components, were obtained from 107 ingredients and 218 THSWD target genes for the treatment of breast cancer were identified. THSWD is active in the treatment of breast cancer by targeting Ras, FoxO, PI3K-Akt and other signaling pathways. MCF-7 and MDA-MB-231 cell proliferation was inhibited by THSWD serum in a time and concentration dependent manner. THSWD could regulated the RNA and protein expression of core targets HRAS, MAPK1, AKT1, GRB2, and MAPK14 for treatment of breast cancer.ConclusionThe results of network pharmacology study showed that THSWD is active against breast cancer by intervening with multiple targets and pathways. Luteolin, kaempferol, senkyunolide E, and other 8 compounds may be the core active ingredients of THSWD in the treatment of breast cancer. THSWD treatment of breast cancer may be related to targeting Ras, FoxO, PI3K-Akt, and other signal pathways associated with the core targets HRAS, MAPK1, AKT1, GRB2, and MAPK14.

The sources and mechanisms of bioactive ingredients in coffee

2019 ◽  
Vol 10 (6) ◽  
pp. 3113-3126 ◽  
Author(s):  
G. L. Hu ◽  
X. Wang ◽  
L. Zhang ◽  
M. H. Qiu
Keyword(s):  
Mechanism Of Action ◽  
Human Diseases ◽  
Active Ingredients ◽  
Bioactive Ingredients

The sources and mechanism of action of coffee active ingredients are detailed and their joint roles in the prevention of common human diseases are summarized.

scholarly journals Analysis of Boswellic Acid Contents and Related Pharmacological Activities of Frankincense-Based Remedies That Modulate Inflammation

2021 ◽  
Vol 14 (7) ◽  
pp. 660
Author(s):  
Friedemann Börner ◽  
Markus Werner ◽  
Johannes Ertelt ◽  
Jürgen Meins ◽  
Mona Abdel-Tawab ◽  
...  
Keyword(s):  
Folk Medicine ◽  
Human Neutrophils ◽  
Boswellic Acid ◽  
Blood Monocytes ◽  
Active Ingredients ◽  
Pharmacological Activities ◽  
Bioactive Ingredients ◽  
Ancient Times ◽  
Anti Inflammatory ◽  
Work Up

Extracts of frankincense, the gum resin of Boswellia species, have been extensively used in traditional folk medicine since ancient times and are still of great interest as promising anti-inflammatory remedies in Western countries. Despite their common therapeutic use and the intensive pharmacological research including studies on active ingredients, modes of action, bioavailability, pharmacokinetics, and clinical efficacy, frankincense preparations are available as nutraceuticals but have not yet approved as a drug on the market. A major issue of commercially available frankincense nutraceuticals is the striking differences in their composition and quality, especially related to the content of boswellic acids (BAs) as active ingredients, mainly due to the use of material from divergent Boswellia species but also because of different work-up and extraction procedures. Here, we assessed three frequently used frankincense-based preparations for their BA content and the interference with prominent pro-inflammatory actions and targets that have been proposed, that is, 5-lipoxygenase and leukotriene formation in human neutrophils, microsomal prostaglandin E2 synthase-1, and inflammatory cytokine secretion in human blood monocytes. Our data reveal striking differences in the pharmacological efficiencies of these preparations in inflammation-related bioassays which obviously correlate with the amounts of BAs they contain. In summary, high-quality frankincense extracts display powerful anti-inflammatory effectiveness against multiple targets which can be traced back to BAs as bioactive ingredients.

scholarly journals Potential Mechanism of Guizhi Decoction in Hypertension Treatment Based on Network Pharmacology and Dahl Salt-Sensitive Rat Model

2020 ◽  
Author(s):  
Ji-ye Chen ◽  
Yong-jian Zhang ◽  
Yong-cheng Wang ◽  
Guo-feng Zhou ◽  
Jin-long Yang ◽  
...  
Keyword(s):  
Signaling Pathway ◽  
Rat Model ◽  
Cardiac Fibrosis ◽  
Matrix Metalloproteinase 2 ◽  
Network Pharmacology ◽  
Therapeutic Effects ◽  
Potential Mechanism ◽  
Active Ingredients ◽  
Active Compounds ◽  
Guizhi Decoction

Abstract Introduction: Guizhi decoction (GZD), a classical Chinese herbal formula, has been widely used to treat hypertension, but its underlying mechanisms remain elusive. The present study aimed to explore its therapeutic effects and potential mechanisms in the treatment of hypertension using network pharmacology and experimental validation.Methods: The active ingredients and corresponding targets were collected from Traditional Chinese Medicine Systems Pharmacology database and Analysis Platform (TCMSP). The targets related to hypertension were identified from multiple databases, and multiple networks were constructed to identify key compounds, hub targets, and main biological processes and pathways of GZD against hypertension. The Surflex-Dock software was used to validate the binding affinity between key targets and their corresponding active compounds. The Dahl salt-sensitive rat model was used to evaluate the therapeutic effects of GZD on hypertension. Results: A total of 112 active ingredients, 222 targets of GZD and 341 hypertension- related targets were obtained. Furthermore, 56 overlapping targets were identified, five of which were determined as the hub targets to perform experimental verification, including interleukin 6 (IL-6), C-C motif chemokine 2 (CCL2), IL-1β, matrix metalloproteinase 2(MMP-2), and MMP9. Pathway enrichment results indicated that 56 overlapping targets mainly enriched in several inflammation pathways such as the tumor necrosis factor (TNF) signaling pathway, toll-like receptor (TLR) signaling pathway and nuclear factor kappa-B (NF-κB) signaling pathway. Molecular docking confirmed that most active compounds of GZD showed tight binding ability with the key targets. Experimental results demonstrated that compared with the group fed a high-salt diet in this study, the GZD improved blood pressure, reduced the area of cardiac fibrosis, and inhibited the expression of IL6, CCL2, IL1β, MMP2 and MMP9 in rats.Conclusions: The potential mechanism of the therapeutic effect of GZD on hypertension may be attributed to the regulation of cardiac inflammation and fibrosis.

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