Network pharmacology, molecular docking technology integrated with pharmacodynamic study to reveal the potential targets of Schisandrol A in drug-induced liver injury by acetaminophen

Li, Xiankuan; Ge, Jiaming; Li, Mengyuan; Deng, Sha; Li, Jiarong; Ma, Yucong; Zhang, Jian; Zheng, Yuankai; Ma, Lin

doi:10.1016/j.bioorg.2021.105476

Cited by 21 publications

(9 citation statements)

References 20 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…For molecular docking, a binding energy of <0 between compounds and proteins can be considered indicative of binding in a spontaneous manner, whereas a binding energy of <−7 kJ/mol is considered indicative of binding in a more stable manner. A lower binding energy means that the binding is more stable [ 22 ]. The molecule docking binding energies of CF with the vital targets were PI3KCA (2ENQ) = −7.15 kJ/mol, TERT (4TLT) = −1.30 kJ /mol, PYGL (1EM6) = −5.82 kJ /mol, ALB (5FUZ) = −13.01 kJ/mol, CASP3 (1NME) = −9.83 kJ/mol, MMP9 (1L6J) = −0.71 kJ/mol, and TTR (4TLT) = −1.29 kJ/mol.…”

Section: Resultsmentioning

confidence: 99%

Confusoside from Anneslea fragrans Alleviates Acetaminophen-Induced Liver Injury in HepG2 via PI3K-CASP3 Signaling Pathway

Zhao

Zhang

et al. 2023

Molecules

View full text Add to dashboard Cite

Confusoside (CF), a major chemical compound in the leaves of Anneslea fragrans Wall., is a dihydrochalcone glycoside with excellent antioxidant and anti-inflammatory effects. However, the hepatoprotective effect of CF has not been described. This study aimed to explore the hepatoprotective effect of CF against acetaminophen (APAP)-induced hepatic injury in HepG2 cells. First, the potential hepatoprotective effect mechanisms of CF were predicted by network pharmacology and were thought to involve reducing inflammation and inhibiting apoptosis. Target proteins (phosphatidylinositol3-kinase (PI3K) and caspase-3 (CASP3)) were found via molecular docking analysis. To verify the predicted results, an analysis of biological indicators was performed using commercial kits and Western blotting. The results showed that CF significantly decreased the levels of liver injury biomarkers (ALT, AST, and LDH), strongly inhibited the production of inflammatory cytokines (IL-1β, IL-6, and TNF-α) and the NO level via inhibiting the activation of the NF-κB signaling pathway, and markedly regulated the expression levels of Bcl2, Bax, and cleaved-CASP3/9 proteins by activating the PI3K-CASP3 apoptosis pathway. The results demonstrated that CF has a therapeutic effect on APAP-induced liver injury by inhibiting intracellular inflammation and cell apoptosis, indicating that CF may be used as a potential reagent for the prevention and treatment of APAP-induced liver injury.

show abstract

Section: Resultsmentioning

confidence: 99%

Confusoside from Anneslea fragrans Alleviates Acetaminophen-Induced Liver Injury in HepG2 via PI3K-CASP3 Signaling Pathway

Zhao

Zhang

et al. 2023

Molecules

View full text Add to dashboard Cite

show abstract

“…And during the pathogenesis of RA, EGFR and its ligands can induce FLSs to produce cytokines. PTGS2 (also known as COX‐2) is an inducible enzyme that can be induced by cytokines and growth factors, such as TNF and EGFR [19]. It plays a critical role in prostaglandin synthesis and inflammation.…”

Section: Resultsmentioning

confidence: 99%

“…And during the pathogenesis of RA, EGFR and its ligands can induce FLSs to produce cytokines. PTGS2 (also known as COX-2) is an inducible enzyme that can be induced by cytokines and growth factors, such as TNF and EGFR [19]. It plays a critical role in prostaglandin F I G U R E 3 "Compound-target-disease" interaction network (A), protein-protein interaction (PPI) network (B), and bubble chart of top 10 signaling pathways of Kyoto Encyclopedia of Genes and Genomes (KEGG) analysis (C).…”

Section: Analysis Of "Compound-targetdisease" Network and Core Targetsmentioning

confidence: 99%

Uncovering the effective substances and mechanism of Ipomoea pes‐caprae against rheumatoid arthritis using liquid chromatography‐mass spectrometry and targeted network pharmacology

Cheng

Cui

Hou

et al. 2023

J of Separation Science

View full text Add to dashboard Cite

Ipomoea pes-caprae (L.) R. Br (Convolvulaceae) is a commonly used marine traditional Chinese medicine in the southern coastal areas of China. It has been widely used to treat rheumatoid arthritis, but its effective substances and antirheumatoid arthritis mechanism remain ambiguous. Hence, in this study, the chemical profile and absorbed ingredients of Ipomoea pes-caprae were elucidated by ultra-performance liquid chromatography-mass spectrometry. Moreover, targeted network pharmacology was used to clarify the mechanism of action of Ipomoea pes-caprae in treating rheumatoid arthritis. Finally, 23 compounds were identified in the aqueous extracts of Ipomoea pes-caprae and 12 absorbed ingredients were detected in rats' plasma. These 12 absorbed ingredients might be the essential effective substances of Ipomoea pes-caprae. The tissue distributions of 3 absorbed ingredients in rats were successfully analyzed. The targeted network pharmacological analysis results indicated that the regulation of inflammatory reaction, immune response, cell proliferation, and apoptosis were the critical mechanism of Ipomoea pes-caprae against rheumatoid arthritis. This study successfully clarified the effective substances and potential mechanisms of Ipomoea pes-caprae in treating rheumatoid arthritis. The results of this research could provide a valuable reference for further scientific research and clinical application.Article Related Abbreviations: AIA, adjuvant-induced arthritis; CFA, complete Freund's adjuvant; CYP450, cytochrome P450; FLSs, fibroblast-like synoviocytes; KEGG, Kyoto Encyclopedia of Genes and Genomes; RA, rheumatoid arthritis; TNF, tumor necrosis factor; UPLC Q-TOF-MS, ultra-performance liquid chromatography coupled with quadrupole time-of-flight mass spectrometry; UPLC-TQ-MS, ultra-performance liquid chromatography coupled with triple quadrupole mass spectrometry.

show abstract

“…The active ingredient targets of tea were calibrated with UniProt. By searching public databases, including Online Mendelian Inheritance in Man (OMIM, https://omim.org/ ), Therapeutic Target Database ( http://db.Idrblab.net/ttd/ ), GeneCards Database ( https://www.Genecards.org/ ) (Score in the top 1000) and DisGeNET ( http://www.Disgenet.org/ ), remove duplicate targets, and get a database of possible targets [ 141 ]. Draw Venn diagrams using a free data analysis platform ( http://www.graphbio1.com/ ).…”

Section: Exploring the Mechanism Of Tea Treatment Of Covid-19 And Its...mentioning

confidence: 99%

The medicinal value of tea drinking in the management of COVID-19

Song

et al. 2023

Heliyon

Self Cite

View full text Add to dashboard Cite

Network pharmacology, molecular docking technology integrated with pharmacodynamic study to reveal the potential targets of Schisandrol A in drug-induced liver injury by acetaminophen

Cited by 21 publications

References 20 publications

Confusoside from Anneslea fragrans Alleviates Acetaminophen-Induced Liver Injury in HepG2 via PI3K-CASP3 Signaling Pathway

Confusoside from Anneslea fragrans Alleviates Acetaminophen-Induced Liver Injury in HepG2 via PI3K-CASP3 Signaling Pathway

Uncovering the effective substances and mechanism of Ipomoea pes‐caprae against rheumatoid arthritis using liquid chromatography‐mass spectrometry and targeted network pharmacology

The medicinal value of tea drinking in the management of COVID-19

Contact Info

Product

Resources

About