Network pharmacology prediction and molecular docking-based strategy to explore the potential mechanism of Ginseng-Schisandra Chinensis decoction against asthma

Article

Author: Li, Hui ; Li, Qingqing ; Wu, Wei ; Zhang, Kaiyue ; Zhang, Meng ; Zhou, Ting

BACKGROUNDGinseng-Schisandra chinensis (GSC) decoction has shown good efficacy in the treatment of asthma (AS), but its t mechanism in the treatment of asthma is still not fully understood.PURPOSEThis study aims to elucidate the therapeutic mechanism of GSC for AS by identifying the active components of GSC.METHODSThe chemical composition of GSC was analyzed using UHPLC-MS/MS. The network pharmacology method combined with TCMSP and GeneCards database was used to identify potential targets and enriched pathways related to AS treatment. Use AutoDock for molecular docking to evaluate the binding affinity of active ingredients to core targets. Finally, the LPS-induced A549 cell inflammation model was used to evaluate the effect of GSC on the release of inflammatory cytokines.RESULTSThe main components in GSC, including ginsenosides (Rf, Rd, Rg2, Ro, Rg5, Rh1) and lignans (schisandrin A, B, schisandrol A, B, schisandrin ester A) were identified. Network analysis revealed 139 intersection targets and highlighted STAT3, TNF, EGFR, IL1B, and AKT1 as key targets, with the PI3K/AKT signaling pathway as the main pathway. Experimental results showed that GSC significantly reduced the levels of IL-1β, IL-6 and TNF-α in LPS-induced A549 cells (p < 0.01), indicating its powerful anti-inflammatory effect.CONCLUSIONGSC plays a role in treating asthma by targeting STAT3, TNF, IL-1β and AKT1, regulating the PI3K/AKT signaling pathway and inhibiting the release of inflammatory cytokines. These findings provide a basis for the clinical application of GSC.

06 Jan 2025·Combinatorial Chemistry & High Throughput Screening

Investigation of the Potential Pharmacological Substance Basis and Mechanism of Action of Xuantu Granules in Treating Diabetic Kidney Disease Based on UHPLC-Q-Exactive-HRMS and Bioinformatics

Article

Author: Wang, Rong ; Fan, Jingna ; Qi, Zhenqiang ; Kong, Chang ; Yu, Bin

Objective:The objective of this study is to analyze and identify the main chemical components and blood-absorbed components of Xuantu Granules and predict their pharmacological substance basis and mechanism in the treatment of DKD.Methods:A DKD rat model was established by feeding SD rats a high-fat and high-sugar diet and administering intraperitoneal injections of streptozotocin (STZ). The therapeutic effect of Xuantu granules was evaluated. Drug-containing serum was prepared after gavage, and the major chemical components of Xuantu Granules and the drug-containing serum were detected using UHPLC-Q-Exactive-HRMS. Blood-absorbed components were identified based on retention time, mass-to-charge ratio, and MS/MS spectrum. Blood-absorbed components’ target proteins were searched using the CTD, SwissTarget, BindingDB, and TargetNet databases. DKD disease target genes were screened from the GEO database using WGCNA. A “bioactive blood-absorbed component-target-disease” PPI network was constructed using Cytoscape software, and the key clustering subnetworks were identified by MCODE plugin. GO functional analysis and KEGG pathway enrichment analysis were performed on subnetworks.Results:Xuantu Granules lowered fasting blood glucose, improved renal function, reduced proteinuria, and improved renal tissue pathological changes in DKD rats. 36 chemical components were identified, among which 12 compounds, including β -Carboline-1-propionic acid, Morin, Afzelin, Schizandrin, Gomisin A were identified as blood-absorbed components. Bioinformatics analysis indicated that AKT1, TNF, TP53, IL6, SRC, IL1B, EGFR, JUN, BCL2, and CASP3 might be the main therapeutic targets. The involved pathways included the IL-17 signaling pathway, PI3K-Akt signaling pathway, AGE-RAGE signaling pathway in diabetic complications and so on.Conclusion:Xuantu Granules may exert therapeutic effects on DKD through multiple targets and pathways.

01 Jan 2025·Journal of Ethnopharmacology

Efficacy and mechanism of Schisandra chinensis active component Gomisin A on diabetic skin wound healing: network pharmacology and in vivo experimental validation

Article

Author: Gu, Yong ; Yang, Wenkui ; Chen, Jiajia ; Zhang, Zhongyu ; Chen, Xuewen

ETHNOPHARMACOLOGICAL RELEVANCESchisandra chinensis (Turcz.) Baill., a common traditional Chinese herbal medicine, has been used for the treatment of diabetes mellitus and its complications. However, the major active component for treating diabetic foot ulcers, a serious complication of diabetes mellitus, was unclear. This study aimed to predict the treatment effect of the active components in Schisandra chinensis against diabetic skin wound using network pharmacology and to confirm the underlying mechanism using a diabetic skin wound model in vivo.AIM OF THE STUDYTo study the effects and underlying mechanisms of Schisandra chinensis and its main component Gomisin A on diabetic skin wound healing by network pharmacology and high-fat diet (HFD)-induced obese mice model in vivo.MATERIALS AND METHODSTo determine the effectiveness of Schisandra chinensis on diabetic skin wound, network pharmacology was first used. Components of Schisandra chinensis were obtained from the Traditional Chinese Medicine Systems Pharmacology database. The active components were further verified through absorption, distribution, metabolism and excretion. The potential targets of the active components were identified from the Traditional Chinese Medicine Systems Pharmacology, SwissTargetPrediction, TargetNet, and the Comparative Toxicogenomics Database. Targets related to diabetic skin wound were collected from the GeneCards, OMIM, DisGeNET, and PharmGKB databases. The interaction network formed by the intersection of the two datasets was analyzed using Gephi. Network-based proximity was used to predict the network distance between the active components of Schisandra chinensis and diabetic skin wound. Gomisin A was found to have the lowest Z-score and was administered either orally or via topical injection to HFD-induced obese mice daily until the wounds healed, and its effects on skin wound healing were evaluated.RESULTSOnly five active ingredients of Schisandra chinensis were screened in our system: Gomisin A, Longikaurin A, Deoxyharringtonine, Wuweizisu C, and Interiotherin B, which can regulate biological processes related to diabetic skin wound, including positive regulation of phosphorous metabolic process, positive regulation of cell migration, and response to wounding. Network proximity analysis found that Gomisin A has the closest distance-based Z-score among the diabetic skin wound modules and drug targets in the human protein-protein interaction network. The HFD-induced obese mice model further revealed that Gomisin A accelerated skin wound healing by increasing insulin sensitivity and decreasing the advanced glycation end-products mediated toll-like receptor 4 (TLR4)-p38 MAPK-IL6 inflammation signaling pathway.CONCLUSIONSThe network pharmacology and in vivo studies indicated that Gomisin A from Schisandra chinensis played a crucial role in improving diabetic skin wound healing.

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