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使用虚拟查,FMO计算和分子动态模拟发现了一种新的SHP2全抑制剂

Zhen Yuan1, Manzhan Zhang1, Longfeng Chang1

  • 1Shanghai Key Laboratory of New Drug Design, State Key Laboratory of Bioreactor Engineering, School of Pharmacy, East China University of Science & Technology, Shanghai, China.

Journal of molecular modeling
|April 13, 2024
PubMed
概括

研究人员使用基于结构的虚拟查方法发现了一种新的SHP2全抑制剂. 这种新化合物显示出开发更强大的SHP2抑制剂用于癌症治疗的前景.

关键词:
艾洛斯特抑制剂 艾洛斯特抑制剂碎片分子轨道方法分子轨道方法.模拟分子动力学模拟在 SHP2 中, SHP2 是 SHP2.虚拟选是一个虚拟的选.

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Allosteric Regulation01:08

Allosteric Regulation

Allosteric regulation of enzymes occurs when the binding of an effector molecule to a site that is different from the active site causes a change in the enzymatic activity. This alternate site is called an allosteric site, and an enzyme can contain more than one of these sites. Allosteric regulation can either be positive or negative, resulting in an increase or decrease in enzyme activity. Most enzymes that display allosteric regulation are metabolic enzymes involved in the degradation or...