Exploring the mechanism of Alisma orientale for the treatment of pregnancy induced hypertension and potential hepato-nephrotoxicity by using network pharmacology, network toxicology, molecular docking and molecular dynamics simulation

Liao, Yilin; Ding, Yiling; Yu, Ling; Cheng, Xiang; Yang, Mengyuan

doi:10.3389/fphar.2022.1027112

Cited by 16 publications

(7 citation statements)

References 62 publications

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“…Subsequently, the acquired data were transferred into Cytoscape 3.9.1. ( ; accessed on 13 October 2023) for topological analysis to screen out the primary targets of diseases associated with inflammation [ 46 ].…”

Section: Methodsmentioning

confidence: 99%

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Metabolomic Profiling of Leptadenia reticulata: Unveiling Therapeutic Potential for Inflammatory Diseases through Network Pharmacology and Docking Studies

Mallepura Adinarayanaswamy,

Padmanabhan,

Natarajan

et al. 2024

Pharmaceuticals

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Medicinal plants have been utilized since ancient times for their therapeutic properties, offering potential solutions for various ailments, including epidemics. Among these, Leptadenia reticulata, a member of the Asclepiadaceae family, has been traditionally employed to address numerous conditions such as diarrhea, cancer, and fever. In this study, employing HR-LCMS/MS(Q-TOF) analysis, we identified 113 compounds from the methanolic extract of L. reticulata. Utilizing Lipinski’s rule of five, we evaluated the drug-likeness of these compounds using SwissADME and ProTox II. SwissTarget Prediction facilitated the identification of potential inflammatory targets, and these targets were discerned through the Genecard, TTD, and CTD databases. A network pharmacology analysis unveiled hub proteins including CCR2, ICAM1, KIT, MPO, NOS2, and STAT3. Molecular docking studies identified various constituents of L. reticulata, exhibiting high binding affinity scores. Further investigations involving in vivo testing and genomic analyses of metabolite-encoding genes will be pivotal in developing efficacious natural-source drugs. Additionally, the potential of molecular dynamics simulations warrants exploration, offering insights into the dynamic behavior of protein–compound interactions and guiding the design of novel therapeutics.

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Section: Methodsmentioning

confidence: 99%

“…(http://cytoscape.org; accessed on 13 October 2023) for topological analysis to screen out the primary targets of diseases associated with inflammation [46].…”

Section: Protein-protein Interactionmentioning

confidence: 99%

Metabolomic Profiling of Leptadenia reticulata: Unveiling Therapeutic Potential for Inflammatory Diseases through Network Pharmacology and Docking Studies

Mallepura Adinarayanaswamy,

Padmanabhan,

Natarajan

et al. 2024

Pharmaceuticals

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“…The estimated binding affinity score ΔG (kcal/mol) was calculated to characterize the compound- and protein-binding force [ 24 ]. A lower binding-affinity score indicated a better binding affinity [ 25 ]. The results were visualized by Discovery Studio 2012 and visualized using a heatmap plot.…”

Section: Methodsmentioning

confidence: 99%

Leaf Extract of Perilla frutescens (L.) Britt Promotes Adipocyte Browning via the p38 MAPK Pathway and PI3K-AKT Pathway

Chen

et al. 2023

Nutrients

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The leaf of Perilla frutescens (L.) Britt (PF) has been reported to negatively affect adipocyte formation, inhibit body-fat formation, and lower body weight. However, its effect on adipocyte browning remains unknown. Thus, the mechanism of PF in promoting adipocyte browning was investigated. The ingredients of PF were acquired from the online database and filtered with oral bioavailability and drug-likeness criteria. The browning-related target genes were obtained from the Gene Card database. A Venn diagram was employed to obtain the overlapped genes that may play a part in PF promoting adipocyte browning, and an enrichment was analysis conducted based on these overlapped genes. A total of 17 active ingredients of PF were filtered, which may regulate intracellular receptor-signaling pathways, the activation of protein kinase activity, and other pathways through 56 targets. In vitro validation showed that PF promotes mitochondrial biogenesis and upregulates brite adipocyte-related gene expression. The browning effect of PF can be mediated by the p38 MAPK pathway as well as PI3K-AKT pathway. The study revealed that PF could promote adipocyte browning through multitargets and multipathways. An in vitro study validated that the browning effect of PF can be mediated by both the P38 MAPK pathway and the PI3K-AKT pathway.

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“…Then, the Swiss Target Prediction Database (http://www.swisstargetprediction.ch) and the PharmMapper database (http://www.lilabecust.cn/pharmmapper) were used to collect potential targets for forchlorfenuron. "Chemical and Drug Induced Liver Injury" was designated as keyword to search for hepatotoxicity targets on CTD websites (http://ctdbase.org/) 34 . The genes were standardized by using the Uniprot database (https://www.uniprot.org) and the intersecting targets were collected on the site venny2.1 (https://bioinfogp.cnb.csic.es/tools/venny/).…”

Section: Data Collection Of Network Pharmacologymentioning

confidence: 99%

Forchlorfenuron exposure Induces hepatocyte Apoptosis via MKK3/p38/ATF-2 signaling Pathway

Sun,

Zhang,

Che

et al. 2024

Preprint

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Forchlorfenuron is a widely used plant cytokinin in traditional Chinese medicine and agricultural cultivation to boost resistance, postpone senescence, and increase productivity. However, improper forchlorfenuron use results in excessive residues and contamination, raising health and safety concerns. The in vitro toxicity of forchlorfenuron on HepaRG cells was investigated in our research. Results showed that forchlorfenuron inhibited HepaRG cell viabilities in a concentration and time-dependent manner. Forchlorfenuron induced cellular apoptosis and the increased intracellular reactive oxygen species (ROS) indicated the participation of oxidative stress. Molecular docking and network pharmacology data suggested that the hepatotoxicity of forchlorfenuron might involve the MAPK signaling pathway. After 24 hours of forchlorfenuron exposure, the p38-MAP kinase, upstream kinases MKK3, and the transcription factor ATF-2 was maximally activated. Apoptosis induced by forchlorfenuron was significantly reduced by pretreatment of the P38 inhibitor SB203580. These findings implicated that HepaRG hepatocyte injuries were generated by forchlorfenuron through the induction of cellular apoptosis via MKK3/p38/ATF-2 pathways. Forchlorfenuron application should be closely managed to prevent potential liver damage.

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Exploring the mechanism of Alisma orientale for the treatment of pregnancy induced hypertension and potential hepato-nephrotoxicity by using network pharmacology, network toxicology, molecular docking and molecular dynamics simulation

Cited by 16 publications

References 62 publications

Metabolomic Profiling of Leptadenia reticulata: Unveiling Therapeutic Potential for Inflammatory Diseases through Network Pharmacology and Docking Studies

Metabolomic Profiling of Leptadenia reticulata: Unveiling Therapeutic Potential for Inflammatory Diseases through Network Pharmacology and Docking Studies

Leaf Extract of Perilla frutescens (L.) Britt Promotes Adipocyte Browning via the p38 MAPK Pathway and PI3K-AKT Pathway

Forchlorfenuron exposure Induces hepatocyte Apoptosis via MKK3/p38/ATF-2 signaling Pathway

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