Network Pharmacology, Molecular Docking, and Molecular Dynamic-Based Investigation on the Mechanism of Compound Chrysanthemum in the Treatment of Asthenopia

Qiu, Junjie; Zheng, Biying; Zhou, Hengpu; Ye, Chengcong; Shi, Meng-Lin; Wu, Su-Xiang

doi:10.1155/2022/3444277

Cited by 3 publications

(1 citation statement)

References 54 publications

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“…The presence of hydrogen bond interactions explains the high stability and strong binding a nity between the core compound and the target. Furthermore, the free energy per residue decomposition using the MM-PBSA method provides insights into the energetic contributions of individual residues [73,74].…”

Section: Discussionmentioning

confidence: 99%

To explore the potential mechanism of Resveratrol against Helicobacter pylori based on network pharmacology, molecular docking, and molecular dynamics simulations Abstract

Hou

Zhao

et al. 2023

Preprint

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The global public health sector recognizes Helicobacter pylori (H. pylori) infection as a significant challenge, and its treatment largely relies on triple or quadruple therapy involving antibiotics. However, the emergence of antibiotic resistance compromises the effectiveness of these treatments. Resveratrol targets from well-known databases such as PubChem, TCMSP, TCMIP, and Swiss Target Prediction were integrated with H. pylori infection-related targets retrieved from GeneCards and OMIM databases to address this issue. By leveraging the STRING database, it is possible to identify the underlying target relationships and, thus, the core targets. The DAVID database was also used for Gene ontology (GO) analysis and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway analysis of potential targets. In addition, AutoDock Vina is used for molecular docking, which facilitates the identification of interactions between core targets and active ingredients. GO analysis revealed involvement in reactive oxygen species metabolism, phosphatase binding, and protein serine/threonine kinase activity. KEGG pathway analysis suggests that Resveratrol may disrupt the invasion and persistence of Helicobacter pylori through vascular endothelial growth factor (VEGF) and tumor necrosis factor (TNF) pathways. Protein-protein interaction analysis identifies five core targets (AKT1, TP53, IL1B, TNF, and PTGS2), further validated through molecular docking and molecular dynamics (MD) simulation. This study explores the potential core targets and mechanisms of action of Resveratrol against Helicobacter pylori infection, offering novel insights for treating this infection.

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Section: Discussionmentioning

confidence: 99%

To explore the potential mechanism of Resveratrol against Helicobacter pylori based on network pharmacology, molecular docking, and molecular dynamics simulations Abstract

Hou

Zhao

et al. 2023

Preprint

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Spatial and temporal epidemiological analysis on the mortality rate of female breast cancer in Suzhou, China: 2006–2020

Wang

Huang

et al. 2023

International Journal of Surgery Oncology

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Objective: The epidemiological trend and spatial distribution of female breast cancer mortality in Suzhou were analyzed, so as to provide a scientific basis for the prevention and treatment of breast cancer. Materials and Methods: The annual trend of female breast cancer mortality data from 2006 to 2020 years was analyzed. The spatial autocorrelation analysis was carried out by Moran’s I method of GeoDa software to explore its regional aggregation. Results: The average annual crude mortality rate (CR) of breast cancer in Suzhou was 8.54 per 100 000 from 2006 to 2020, while the age-standardized mortality rate (ASMR) was 7.38 per100 000. The annual change percentage (APC) of CR in the recent 15 years was 1.98% (1.30–2.66%), which was statistically significant (P<0.001). The annual change trend of ASMR was decreased slightly (APC=−0.95%, P=0.04). Spatial analysis indicated that there was a certain clustering of breast cancer in Suzhou. The CR of female breast cancer in Suzhou showed an upward trend, but ASMR decreased slightly. Conclusion: Health promotion and education should be strengthened in the areas with a high incidence of female breast cancer death in Suzhou, and the participation rate of breast cancer screening should be further improved.

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Lutein-Rich Beverage Alleviates Visual Fatigue in the Hyperglycemia Model of Sprague–Dawley Rats

Tang,

Wei,

et al. 2023

Metabolites

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Asthenopia is a syndrome based on the symptoms of eye discomfort that has become a chronic disease that interferes with and harms people’s physical and mental health. Lutein is an internationally recognized “eye nutrient”, and studies have shown that it can protect the retina and relieve visual fatigue. In this study, lutein was extracted from marigold (Tagetes erecta L.) and saponified. The purified lutein concentration measured by HPLC was 50.12 mg/100 g. Then, purified lutein was modified to be water-soluble by nanoscale modification and microencapsulation technology. Water-soluble lutein was then mixed with a leaching solution of Chinese wolfberry and chrysanthemum to make a functional beverage. The effects of this beverage on hepatic antioxidant enzymes and the alleviation of visual fatigue in a rat model of diabetes were investigated for 4 weeks. Lutein intake of 0.72 (medium-lutein beverage group) and 1.44 mg/mL (high-lutein beverage group) relieved visual fatigue, ameliorated turbidity symptoms of impaired crystalline lenses, reduced hepatic MDA concentration, increased hepatic GSH concentration, and significantly increased the activities of the hepatic antioxidant enzymes SOD, CAT, GSH-Px, and GR in rats. These data suggest that a lutein-rich beverage is an effective and harmless way to increase the total anti-oxidation capacity of lenses and alleviate visual fatigue.

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Network Pharmacology, Molecular Docking, and Molecular Dynamic-Based Investigation on the Mechanism of Compound Chrysanthemum in the Treatment of Asthenopia

Cited by 3 publications

References 54 publications

To explore the potential mechanism of Resveratrol against Helicobacter pylori based on network pharmacology, molecular docking, and molecular dynamics simulations Abstract

To explore the potential mechanism of Resveratrol against Helicobacter pylori based on network pharmacology, molecular docking, and molecular dynamics simulations Abstract

Spatial and temporal epidemiological analysis on the mortality rate of female breast cancer in Suzhou, China: 2006–2020

Lutein-Rich Beverage Alleviates Visual Fatigue in the Hyperglycemia Model of Sprague–Dawley Rats

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