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通过虚拟查和生物试验发现潜在的新型TRPC5抑制剂

Meiling Shen¹, Lingfeng Li², Yue Li³

¹State Key Laboratory of Phytochemistry and Plant Resources in West China, Kunming Institute of Botany, Chinese Academy of Sciences, Kunming 650201, China; University of the Chinese Academy of Sciences, Beijing 100049, China.

Bioorganic & medicinal chemistry

|September 22, 2023

概括

研究人员确定了两种新型小分子,SML-1和SML-13,它们有效抑制了短暂受体潜在的正规通道5 (TRPC5). 这些化合物显示出开发各种疾病的新TRPC5向疗法的前景.

科学领域:

药理学药理学是指药理学的学科.
分子生物学分子生物学
药用化学医学化学

背景情况:

暂时受体潜在正规通道5 (TRPC5) 调节生理过程,并与中枢神经系统,心血管,脏疾病和癌症有关.
TRPC5作为一种非选择性的阴离子通道,控制Ca2+流入和细胞离子平衡.
用小分子抑制TRPC5为TRPC5相关疾病提供了治疗策略.

研究的目的:

通过虚拟查识别人类TRPC5 (hTRPC5) 的新型小分子抑制剂.
评估已识别的化合物对hTRPC5介导的 (Ca2+) 流入的抑制潜力.
发现用于开发hTRPC5向治疗的化合物.

主要方法:

从Chemdiv数据库中对超过150万种化合物的虚拟选对hTRPC5结构.
应用利宾斯基法则,维伯法则,PAINS过器,药分析,分子对接,ADMET和集群分析.
在hTRPC5-过度表达HEK 293T细胞中使用光基试验进行Ca2+流入抑制的体外评估.

主要成果:

虚拟选确定了18个候选分子,它们对hTRPC5.5有很高的亲和力.
两个化合物,SML-1和SML-13,显示显著抑制细胞内Ca2+水平.
在过度表达hTRPC5的细胞中,SML-1和SML-13的IC50值分别为10.2μM和10.3μM.

结论:

SML-1和SML-13是hTRPC5介导的Ca2+流入的强有力的抑制剂.
这些化合物代表着有希望的分子,用于开发针对TRPC5.5的新疗法.
对SML-1和SML-13的进一步研究可以促进TRPC5相关疾病的治疗.

关键词:

在Ca2+) 道中.抑制剂是一种抑制剂.TRPC5 TRPC5 需要一个人.虚拟选是一个虚拟的选.

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