Network Pharmacology-Based Approach to Investigate the Molecular Targets of Rhubarb for Treating Cancer

Jiang, Lan; Shi, Zhongquan; Yang, Yanou

doi:10.1155/2021/9945633

Cited by 15 publications

(6 citation statements)

References 31 publications

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“…The core components arachidonic acid, quercitrin, isorhamnetin-3-O-glucoside, and kaempferol were molecularly docked with the core targets AKT1, PPARG, and SRC and when the binding bond energy was <−5 kcal/mol, indicating good docking results for both. The molecular docking model was plotted using PyMOL [ 27 ] ( Figure 9 ).…”

Section: Resultsmentioning

confidence: 99%

Combination of HPLC-Q-TOF-MS/MS, Network Pharmacology, and Molecular Docking to Reveal the Mechanism of Apple Pollen in the Treatment of Type 2 Diabetes Mellitus

Wang

Chen

2022

Evidence-Based Complementary and Alternative Medicine

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Studies have found that apple pollen can restrain the activity of amylase. Therefore, we speculate that it may be prescribed to treat patients with type 2 diabetes mellitus (T2DM), while its chemical and pharmacologic profiles remain to be further explained. In this study, the potential bioactive compounds of apple pollen and the underlying mechanism of action were investigated by performing chemical and network pharmacology analysis. Therefore, HPLC-QTOF-MS/MS analysis based on chemical compound libraries was applied in identifying the chemical profiles of apple pollen and network pharmacology was adopted for predicting the potential targets of the active components of apple pollen. Initially, the chemical map of apple pollen was identified and characterized. Secondly, the potential targets of active compounds of apple pollen were predicted with the Swiss Target Prediction and PharmMapper databases, whereas targets of T2DM were collected from the GeneCards and OMIM database. Thereafter, the target of active compounds and T2DM targets established common targets using Venn. Afterwards, the common targets were imported into the STRING database in order to construct the protein-protein interaction (PPI) network and select the core targets of apple pollen treatment of T2DM. In addition, GO and KEGG signaling pathway enrichment analyses were conducted on the selected core targets using the DAVID database. As a result, totally 28 compounds were identified. Meanwhile, network pharmacological analysis showed that 3-hydroxy-3-methyl glutaric acid, 5-hydroxyindoleacetic acid, DL-3-phenyllactic acid, isorhamnetin-3-glucoside-4′-glucoside, isorhamnetin-3-O-glucoside, syringetin-3-O-galactoside, rhamnetin, m-coumaric acid, quercitrin, isorhamnetin-3-galactoside-6″-rhamnoside, and kaempferol-3-O-alpha-L-arabinoside might be the active compounds of apple pollen. Moreover, AKT1, PPARG, SRC, EGFR, CASP3, ESR1, and the other potential core targets might be involved in the treatment of T2DM by modulating the following pathways, containing insulin resistance, hepatitis C, pancreatic cancer, insulin signaling pathway, TNF signaling pathway, and PI3K-AKT signaling pathway. Quercitrin, kaempferol, and isorhamnetin-3-O-glucoside bound most stably to AKT1. Isorhamnetin-3-O-glucoside and quercitrin bound most stably to SRC. In addition, arachidonic acid bound most stably to PPARG.

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Section: Resultsmentioning

confidence: 99%

Combination of HPLC-Q-TOF-MS/MS, Network Pharmacology, and Molecular Docking to Reveal the Mechanism of Apple Pollen in the Treatment of Type 2 Diabetes Mellitus

Wang

Chen

2022

Evidence-Based Complementary and Alternative Medicine

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“…Grounded in the concept of component synergy, Traditional Chinese medicine employs a therapeutic approach that spans multiple effects, pathways, and targets, closely aligning with the principles of network pharmacology theory and methodology . Recently, the exploration of Traditional Chinese medicine has significantly embraced network pharmacology to anticipate biologically active constituents and elucidate intricate molecular targets. , Also, Britanin plays a protective role in liver diseases.…”

Section: Discussionmentioning

confidence: 99%

Integrated Pharmaco-Bioinformatics Approaches and Experimental Verification To Explore the Effect of Britanin on Nonalcoholic Fatty Liver Disease

Dou,

Zhu,

Xie

et al. 2024

ACS Omega

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Nonalcoholic fatty liver disease (NAFLD) is a prevalent global liver disorder, posing substantial health risks. Britanin, a bioactive sesquiterpene lactone extracted from Inula japonica, has demonstrated antidiabetic, hypolipidemic, and hepatoprotective attributes. Nonetheless, the precise impact of Britanin on NAFLD and the intricate biological mechanisms underpinning this interaction remain unexplored. We integrated computer-aided methods to unearth shared biological targets and signaling pathways associated with both Britanin and NAFLD. A network was constructed by compiling putative targets associated with Britanin and NAFLD, followed by a stringent screening of key targets and mechanisms through protein–protein interaction analysis along with GO and KEGG pathway enrichment analyses. Molecular docking was integrated as an evaluation tool, culminating in the identification of HO-1 as the pivotal therapeutic target, showcasing a satisfactory binding affinity. The primary mechanism was ascribed to biological processes and pathways linked to oxidative stress, as evidenced by the outcomes of enrichment analyses. Of these, the AMPK/SREBP1c pathway assumed centrality in this mechanism. Furthermore, in vivo experiments substantiated that Britanin effectively curtailed NAFLD development by ameliorating liver injury, modulating hyperlipidemia and hepatic lipid accumulation, and alleviating oxidative stress and apoptosis. In summary, this study demonstrates the potential of Britanin as a promising therapeutic drug against NAFLD.

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“…“Aloe” was used as the keyword to get the ingredients of aloe vera. The active ingredients should meet pharmacokinetic ADME criteria [ 19 ]. The related protein targets of aloe vera were obtained by searching and merging the related targets of each effective compound in TCMSP.…”

Section: Methodsmentioning

confidence: 99%

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

Xie

Yang

et al. 2021

Evidence-Based Complementary and Alternative Medicine

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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.

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Network Pharmacology-Based Approach to Investigate the Molecular Targets of Rhubarb for Treating Cancer

Cited by 15 publications

References 31 publications

Combination of HPLC-Q-TOF-MS/MS, Network Pharmacology, and Molecular Docking to Reveal the Mechanism of Apple Pollen in the Treatment of Type 2 Diabetes Mellitus

Combination of HPLC-Q-TOF-MS/MS, Network Pharmacology, and Molecular Docking to Reveal the Mechanism of Apple Pollen in the Treatment of Type 2 Diabetes Mellitus

Integrated Pharmaco-Bioinformatics Approaches and Experimental Verification To Explore the Effect of Britanin on Nonalcoholic Fatty Liver Disease

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

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