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奎尔塞丁对SIRT6中的蛋白质基质相互作用的影响:来自MD模拟的洞察力

Hui Zhang¹, Jilong Zhang¹, Hong-Xing Zhang¹

¹Institute of Theoretical Chemistry, College of Chemistry, Jilin University, Changchun, 130023, Jilin, People's Republic of China.

Journal of molecular graphics & modelling

|April 23, 2024

概括

奎瑞 (QUE) 与SIRT6结合,影响其与NAD+和H3K9.9的相互作用. 这表明QUE是开发新SIRT6调节器治疗与衰老相关疾病的有希望的支架.

科学领域:

生物化学生物化学
分子生物学分子生物学
药理学药理学是指药理学的学科.

背景情况:

赛尔图因6 (SIRT6) 是一种关键酶,与衰老相关的疾病有关.
奎尔 (QUE) 和其衍生物在调节SIRT6活性方面显示出潜力.
了解QUE和SIRT6之间的分子相互作用对于治疗开发至关重要.

研究的目的:

为了研究氨酸 (QUE) 对SIRT6介导的单-ADP核糖化系统中的蛋白质基质相互作用的影响.
阐明Que与SIRT6.6的结合机制和亲和力.
探索 QUE 结合在 SIRT6.6 中引起的结构变化.

主要方法:

传统的分子动力学 (MD) 模拟.
MM/PBSA 有约束力的自由能源计算.
蛋白质基质相互作用和结构变化的分析.

主要成果:

奎尔赛丁 (QUE) 具有稳定的SIRT6结合,结合能量为-22.8 kcal/mol.
QUE结合增加了SIRT6和NAD+之间的亲和力,同时降低了SIRT6-H3K9.9的结合能力.
QUE改变了SIRT6的结构特征,特别是在N终端,罗斯曼折叠和ZBD区域.

结论:

奎尔素 (QUE) 通过直接结合,作为SIRT6活性调节剂.
观察到的SIRT6基质相互作用的变化表明了Que的新作用机制.
作为一个设计强大的SIRT6调节器的支架,QUE显示出巨大的潜力,用于治疗衰老的治疗应用.

关键词:

这就是HDACs.模拟MDMD的模拟一个ADP单基核糖化.奎尔丁 (Quercetin) 是一种青素.在SIRT6上.

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