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在KDM4A碎片的in-silico导向化学勘探中取得了成功

Jessica Lombino^1,2, Rosario Vallone³, Maura Cimino⁴

¹Molecular Informatics Group, Fondazione Ri.MED, 90100, Palermo, Italy.

Clinical epigenetics

|December 22, 2023

概括

研究人员发现了一种新型碎片,即2 - - 甲基胺基) 氨基酸,它抑制了KDM4A酶的活性. 这一发现通过提供对KDM4A抑制剂的见解,促进了向癌症治疗的发展.

科学领域:

生物化学生化学
药用化学医学化学
表观遗传学在表观遗传学中,表观遗传学是指表观遗传学.

背景情况:

氨酸脱甲基酶 (KDMs) 调节基因表达和染色质结构.
该KDM4A异型因癌症进展和不良临床结果有关.
针对KDM4家族的特定分子抑制剂在很大程度上仍未开发.

研究的目的:

开发一个合理的框架来设计高效的KDM4A抑制剂.
通过基于结构的虚拟查来识别和描述新型KDM4A抑制剂.

主要方法:

基于结构的片段虚拟选,结合对接和药方法.
在体外酶测试 (同质时间解析光) 测试H3K9me3脱甲基化抑制.
碎片探索和结构-活动关系研究的计算和实验方法.

主要成果:

一个虚拟选活动确定了2-甲基胺) 异丁酸作为KDM4A抑制剂.
这个片段表明抑制KDM4A酶活性.
结构-活性关系研究提供了有关联体-KDM4A相互作用的见解.

结论:

这项研究提供了有关联体-KDM4A蛋白相互作用的宝贵见解.
已识别的结构特征可以指导选择性KDM4A抑制剂的开发.
这项工作有助于寻求向性癌症疗法.

关键词:

表观遗传调节表观遗传调节基于碎片的药物发现 (FBDD)KDM4 抑制剂的使用这就是KDM4A.氨酸脱甲基酶是一种氨酸脱甲基酶.有理性的药物设计.

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