Therapeutic Potential of Quercetin in Type 2 Diabetes Based on a Network Pharmacology Study.

IF 2.9 4区医学 Q3 CHEMISTRY, MEDICINAL Current topics in medicinal chemistry Pub Date : 2025-02-13 DOI:10.2174/0115680266361598250212030220

Viridiana Basaldúa-Maciel, Juan Manuel Guzmán-Flores, Andrés Reyes-Chaparro, Fernando Martínez-Esquivias

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引用次数: 0

Abstract

Introduction: Currently, there are pharmacological treatments for type 2 diabetes (T2D), but these are ineffective. Quercetin is a flavonoid with antidiabetic properties.

Objective: This research aimed to identify the molecular mechanism of Quercetin in T2D from network pharmacology.

Methods: We obtained T2D-related genes from MalaCards and DisGeNET, while potential targets for Quercetin were sourced from SwissTargetPrediction and Comparative Toxicogenomics databases. The overlapping genes were identified and analyzed using ShinyGO 0.77. Subsequently, we constructed a protein-protein interaction network using Cytoscape, conducted molecular docking analyses with SwissDock, and validated the results through molecular dynamics simulation in GROMACS.

Results: Quercetin is involved in apoptotic processes and in the regulation of insulin activity, estrogen, prolactin and EGFR receptor. The key driver genes AKT1, GSK3B, SRC, IGF1R, MMP9, ESR2, PIK3R1, and MMP2 showed high concordance in the molecular docking study, and molecular dynamics showed stability between Quercetin and ESR2 and PIK3R1.

Conclusions: Our work helps to identify the molecular mechanism and antidiabetic effect of quercetin, which needs to be studied experimentally.

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简介目前，2 型糖尿病（T2D）有药物治疗，但效果不佳。槲皮素是一种具有抗糖尿病作用的类黄酮：本研究旨在从网络药理学角度确定槲皮素在 T2D 中的分子机制：方法：我们从MalaCards和DisGeNET中获取T2D相关基因，从SwissTargetPrediction和Comparative Toxicogenomics数据库中获取槲皮素的潜在靶点。我们使用 ShinyGO 0.77 对重叠基因进行了识别和分析。随后，我们利用Cytoscape构建了蛋白质-蛋白质相互作用网络，利用SwissDock进行了分子对接分析，并通过GROMACS进行分子动力学模拟验证了结果：结果：槲皮素参与了细胞凋亡过程以及胰岛素活性、雌激素、催乳素和表皮生长因子受体的调控。关键驱动基因 AKT1、GSK3B、SRC、IGF1R、MMP9、ESR2、PIK3R1 和 MMP2 在分子对接研究中表现出高度一致性，分子动力学显示槲皮素与 ESR2 和 PIK3R1 之间具有稳定性：我们的工作有助于确定槲皮素的分子机理和抗糖尿病作用，这还需要进行实验研究。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Current topics in medicinal chemistry 医学-医药化学

CiteScore

6.40

自引率

2.90%

发文量

186

审稿时长

3-8 weeks

期刊介绍： Current Topics in Medicinal Chemistry is a forum for the review of areas of keen and topical interest to medicinal chemists and others in the allied disciplines. Each issue is solely devoted to a specific topic, containing six to nine reviews, which provide the reader a comprehensive survey of that area. A Guest Editor who is an expert in the topic under review, will assemble each issue. The scope of Current Topics in Medicinal Chemistry will cover all areas of medicinal chemistry, including current developments in rational drug design, synthetic chemistry, bioorganic chemistry, high-throughput screening, combinatorial chemistry, compound diversity measurements, drug absorption, drug distribution, metabolism, new and emerging drug targets, natural products, pharmacogenomics, and structure-activity relationships. Medicinal chemistry is a rapidly maturing discipline. The study of how structure and function are related is absolutely essential to understanding the molecular basis of life. Current Topics in Medicinal Chemistry aims to contribute to the growth of scientific knowledge and insight, and facilitate the discovery and development of new therapeutic agents to treat debilitating human disorders. The journal is essential for every medicinal chemist who wishes to be kept informed and up-to-date with the latest and most important advances.