Integrated network pharmacology and molecular docking strategy to explore the mechanism of medicinal and edible Astragali Radix‐Atractylodis Macrocephalae Rhizoma acting on pneumonia via immunomodulation

2020 ◽  
Vol 44 (12) ◽  
Author(s):  
Qiguo Wu ◽  
Yeqing Hu
Keyword(s):  
Molecular Docking ◽  
Network Pharmacology ◽  
Integrated Network ◽  
Astragali Radix

scholarly journals Revealing the Mechanism of Astragali Radix against Cancer-Related Fatigue by Network Pharmacology and Molecular Docking

2021 ◽  
Vol 2021 ◽  
pp. 1-10
Author(s):  
Yi Xie ◽  
Kainan Zhou ◽  
Yan Wang ◽  
Shuhan Yang ◽  
Suying Liu ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Network Pharmacology ◽  
Active Compounds ◽  
Astragali Radix ◽  
Protein Protein Interaction ◽  
Topological Parameters ◽  
Kegg Analysis ◽  
The Core ◽  
Cancer Related Fatigue ◽  
Long Time

Background. Cancer-related fatigue (CRF) is an increasingly appreciated complication in cancer patients, which severely impairs their quality of life for a long time. Astragali Radix (AR) is a safe and effective treatment to improve CRF, but the related mechanistic studies are still limited. Objective. To systematically analyze the mechanism of AR against CRF by network pharmacology. Methods. TCMSP was searched to obtain the active compounds and targets of AR. The active compound-target (AC-T) network was established and exhibited by related visualization software. The GeneCards database was searched to acquire CRF targets, and the intersection targets with AR targets were used to make the Venny diagram. The protein-protein interaction (PPI) network of intersection targets was established, and further, the therapeutic core targets were selected by topological parameters. The selected core targets were uploaded to Metascape for GO and KEGG analysis. Finally, AutoDock Vina and PyMOL were employed for molecular docking validation. Results. 16 active compounds of AR were obtained, such as quercetin, kaempferol, 7-O-methylisomucronulatol, formononetin, and isorhamnetin. 57 core targets were screened, such as AKT1, TP53, VEGFA, IL-6, and CASP3. KEGG analysis manifested that the core targets acted on various pathways, including 137 pathways such as TNF, IL-17, and the AGE-RAGE signaling pathway. Molecular docking demonstrated that active compounds docked well with the core targets. Conclusion. The mechanism of AR in treating CRF involves multiple targets and multiple pathways. The present study laid a theoretical foundation for the subsequent research and clinical application of AR and its extracts against CRF.

scholarly journals Integrated Network Pharmacology and Molecular Docking to Reveal the Mechanism of Tetrandrine in Tumor Chemoresistance

ONCOLOGIE ◽  
2021 ◽  
Vol 23 (3) ◽  
pp. 425-438
Author(s):  
Xuehua Luo ◽  
Huijun Xie ◽  
Li Han ◽  
Qiaoming Zhong ◽  
Meng Xu ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Network Pharmacology ◽  
Integrated Network

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 Therapeutic Potential of Curcumin on the Cognitive Decline in Alzheimer’s Disease: A Study Integrated Meta-Analysis, Network Pharmacology, and Molecular Docking

2021 ◽  
Author(s):  
Zheyu Zhang ◽  
Hongli Li ◽  
Shan Hui ◽  
Min Yi ◽  
Xin Chen ◽  
...  
Keyword(s):  
Alzheimer’S Disease ◽  
Alzheimer's Disease ◽  
Molecular Docking ◽  
Cognitive Deficits ◽  
Therapeutic Potential ◽  
Meta Analysis ◽  
Scientific Basis ◽  
Network Pharmacology ◽  
Integrated Network ◽  
Positive Effects

Abstract Background: Curcumin, a polyphenol derived from the herb turmeric, has emerged as a promising potential therapy in the management of Alzheimer’s disease (AD). However, the efficacy and potential therapeutic mechanisms remains largely unknown. Objective: To systematically meta-analysis the effect and to investigate the potential pharmacological mechanisms of curcumin on cognitive deficits in AD. Methods: A systematic collection of curcumin studies was performed from MEDLINE’s database, PubMed, Web of Science, and Google Scholar until October 31th, 2020. Following quality assessment of study eligibility, stratified meta-analysis and meta-regression analyses were undertaken to recognize and control the heterogeneity in meta-analysis. An integrated network pharmacology and molecular docking approach were applied to decipher the potential pharmacological mechanisms of curcumin on AD. Results: A meta-analysis of 29 publications showed that curcumin exerts significantly positive effects on cognitive performance. For acquisition, the global estimated effect of curcumin was -2.027 (95% CI: -2.435 to -1.619, p<0.001); For retention, the global estimated effect of curcumin was 1.606 (95% CI: 1.101 to 2.111, p<0.001). Stratified meta-analysis demonstrated that an increased effect size depended on various study characteristics. Network pharmacology analysis identified 63 genes targets, and STAT3, CHEK1, AKT1, EGFR, MMP9, hsp90AA1, and EP300 were core target proteins. Molecular docking showed that curcumin can closely bind with these seven targets. Besides, 69 potential pathways of curcumin were identified, like nitrogen metabolism.Conclusions: Our findings suggested that curcumin may reduce cognitive deficits in AD through multi-target and multi-pathway mechanism, providing a scientific basis for further experimental and clinical application.

scholarly journals Identification of the active substances and mechanisms of ginger for the treatment of colon cancer based on network pharmacology and molecular docking

2020 ◽  
Author(s):  
MengMeng Zhang ◽  
Dan Wang ◽  
Feng Lu ◽  
Rong Zhao ◽  
Xun Ye ◽  
...  
Keyword(s):  
Colon Cancer ◽  
Molecular Docking ◽  
Cancer Prevention ◽  
Signaling Pathways ◽  
Cellular Response ◽  
Endocrine Resistance ◽  
Docking Simulation ◽  
Network Pharmacology ◽  
Integrated Network ◽  
Colon Cancer Prevention

Abstract Background and objective: Colon cancer is increasing in people recently and ginger (Zingiber officinale), as a commonly used herbal medicine, has been suggested as a potential agent against colon cancer. This study was aimed to identify the bioactive compounds and potential mechanisms of ginger for colon cancer prevention by an integrated network pharmacology approach.Methods: Putative ingredients of ginger and its related targets were discerned from the TCMSP database. After that, the targets interacting with colon cancer were collected using Genecards, OMIM, and Drugbank databases. KEGG pathway and GO enrichment analysis were performed to explore the signaling pathways related to ginger for colon cancer treatments. The PPI and compound-target-disease networks were constructed using Cytoscape.Results: Six potential active compounds, 285 interacting targets in addition to 1356 disease-related targets were collected, of which 118 intersection targets were obtained. A total of 34 key targets including PIK3CA, SRC, and TP53 were identified. These targets were mainly focused on the biological processes of phosphatidylinositol 3-kinase signaling, cellular response to oxidative stress, and cellular response to peptide hormone stimulus. The KEGG enrichment manifested that three signaling pathways were closely related to colon cancer prevention of ginger, including cancer, endocrine resistance, and hepatitis B pathways. TP53, HSP90AA1, MAPK8, JAK2, CASP3, and ERBB2 were viewed as the most important genes, which were validated by molecular docking simulation.Conclusion: This study demonstrated that ginger produced preventive effects against colon cancer by regulating multi-target and multi-pathway with multi-components. And, the combined data provide novel insight for ginger compounds developed as new drug for anti-colon cancer.

Sign in / Sign up

Export Citation Format

Share Document