研究黄酮类化合物对醛糖还原酶的抑制潜力:分子对接、动力学模拟和 gmx_MMPBSA 分析的启示。

IF 2.8 3区 生物学 Q3 BIOCHEMISTRY & MOLECULAR BIOLOGY Current Issues in Molecular Biology Pub Date : 2024-10-16 DOI:10.3390/cimb46100683
Muhammad Yasir, Jinyoung Park, Eun-Taek Han, Jin-Hee Han, Won Sun Park, Wanjoo Chun
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引用次数: 0

摘要

糖尿病(DM)是一种以慢性高血糖为特征的复杂代谢性疾病,其中醛糖还原酶在糖尿病并发症的病理生理学中起着关键作用。本研究旨在采用分子对接和分子动力学(MD)模拟相结合的方法,研究黄酮类化合物作为潜在醛糖还原酶抑制剂的功效。研究人员从PubChem获取了具有代表性的类黄酮化合物的三维结构,将其最小化,并使用Discovery Studio的CDocker模块与醛糖还原酶进行对接。根据最低的对接能值,选取了前 10 个化合物 Daidzein、Quercetin、Kempferol、Butin、Genistein、Sterubin、Baicalein、Pulchellidin、Wogonin 和 Biochanin_A 进行进一步分析。随后进行的超过 100 ns 的 MD 模拟显示,Daidzein 和 Quercetin 保持了最高的稳定性,形成了多个常规氢键和强烈的疏水相互作用,这与它们有利的相互作用能和稳定的 RMSD 值是一致的。氢键相互作用和 RMSD 曲线的比较分析凸显了配体的稳定性。MMPBSA分析进一步证实了Daidzein和Quercetin具有显著的结合亲和力,凸显了它们作为醛糖还原酶抑制剂的潜力。这项研究强调了黄酮类化合物作为醛糖还原酶抑制剂的潜力,提供了有关其结合相互作用和稳定性的见解,有助于开发治疗糖尿病并发症的新型疗法。
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Investigating the Inhibitory Potential of Flavonoids against Aldose Reductase: Insights from Molecular Docking, Dynamics Simulations, and gmx_MMPBSA Analysis.

Diabetes mellitus (DM) is a complex metabolic disorder characterized by chronic hyperglycemia, with aldose reductase playing a critical role in the pathophysiology of diabetic complications. This study aimed to investigate the efficacy of flavonoid compounds as potential aldose reductase inhibitors using a combination of molecular docking and molecular dynamics (MD) simulations. The three-dimensional structures of representative flavonoid compounds were obtained from PubChem, minimized, and docked against aldose reductase using Discovery Studio's CDocker module. The top 10 compounds Daidzein, Quercetin, Kaempferol, Butin, Genistein, Sterubin, Baicalein, Pulchellidin, Wogonin, and Biochanin_A were selected based on their lowest docking energy values for further analysis. Subsequent MD simulations over 100 ns revealed that Daidzein and Quercetin maintained the highest stability, forming multiple conventional hydrogen bonds and strong hydrophobic interactions, consistent with their favorable interaction energies and stable RMSD values. Comparative analysis of hydrogen bond interactions and RMSD profiles underscored the ligand stability. MMPBSA analysis further confirmed the significant binding affinities of Daidzein and Quercetin, highlighting their potential as aldose reductase inhibitors. This study highlights the potential of flavonoids as aldose reductase inhibitors, offering insights into their binding interactions and stability, which could contribute to developing novel therapeutics for DM complications.

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来源期刊
Current Issues in Molecular Biology
Current Issues in Molecular Biology 生物-生化研究方法
CiteScore
2.90
自引率
3.20%
发文量
380
审稿时长
>12 weeks
期刊介绍: Current Issues in Molecular Biology (CIMB) is a peer-reviewed journal publishing review articles and minireviews in all areas of molecular biology and microbiology. Submitted articles are subject to an Article Processing Charge (APC) and are open access immediately upon publication. All manuscripts undergo a peer-review process.
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