通过网络药理学和分子内方法探索甜菊糖苷治疗 2 型糖尿病的靶点

IF 4.3 Q1 ENDOCRINOLOGY & METABOLISM Diabetes & Metabolic Syndrome-Clinical Research & Reviews Pub Date : 2024-08-01 DOI:10.1016/j.dsx.2024.103111
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引用次数: 0

摘要

方法我们从 NCBI 收集 RNA-seq 数据集,然后使用 GREIN 检索差异表达基因(DEGs)。计算机辅助技术 DAVID、STRING 和 NetworkAnalyst 被用来探索与 T2D 和甜菊糖相关的共同重要通路和治疗靶点。结果基因本体和 KEGG 分析显示,前列腺素合成、IL-17 信号传导、炎症反应和白细胞介素信号传导是甜菊糖苷在 T2D 中的潜在靶向通路。蛋白质-蛋白质相互作用(PPI)分析确定了六个共同的枢纽蛋白(PPARG、PTGS2、CXCL8、CCL2、PTPRC 和 EDN1)。分子对接结果显示甜菊糖苷与 PPARG(-8 kcal/mol)和 PTGS2(-10.1 kcal/mol)的结合效果最佳。最后,100 ns 分子动力学结果表明,甜菊糖甙与目标蛋白(PPARG 和 PTGS2)之间的结合稳定性在可接受范围内。有必要开展进一步的研究,以确认和扩展这些重要的计算结果。
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Exploring the therapeutic targets of stevioside in management of type 2 diabetes by network pharmacology and in-silico approach

Aims

The main objective of the current study is to investigate the pathways and therapeutic targets linked to stevioside in the management of T2D using computational approaches.

Methods

We collected RNA-seq datasets from NCBI, then employed GREIN to retrieve differentially expressed genes (DEGs). Computer-assisted techniques DAVID, STRING and NetworkAnalyst were used to explore common significant pathways and therapeutic targets associated with T2D and stevioside. Molecular docking and dynamics simulations were conducted to validate the interaction between stevioside and therapeutic targets.

Results

Gene ontology and KEGG analysis revealed that prostaglandin synthesis, IL-17 signaling, inflammatory response, and interleukin signaling were potential pathways targeted by stevioside in T2D. Protein-protein interactions (PPI) analysis identified six common hub proteins (PPARG, PTGS2, CXCL8, CCL2, PTPRC, and EDN1). Molecular docking results showed best binding of stevioside to PPARG (−8 kcal/mol) and PTGS2 (−10.1 kcal/mol). Finally, 100 ns molecular dynamics demonstrated that the binding stability between stevioside and target protein (PPARG and PTGS2) falls within the acceptable range.

Conclusions

This study reveals that stevioside exhibits significant potential in controlling T2D by targeting key pathways and stably binding to PPARG and PTGS2. Further research is necessary to confirm and expand upon these significant computational results.

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来源期刊
CiteScore
22.90
自引率
2.00%
发文量
248
审稿时长
51 days
期刊介绍: Diabetes and Metabolic Syndrome: Clinical Research and Reviews is the official journal of DiabetesIndia. It aims to provide a global platform for healthcare professionals, diabetes educators, and other stakeholders to submit their research on diabetes care. Types of Publications: Diabetes and Metabolic Syndrome: Clinical Research and Reviews publishes peer-reviewed original articles, reviews, short communications, case reports, letters to the Editor, and expert comments. Reviews and mini-reviews are particularly welcomed for areas within endocrinology undergoing rapid changes.
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