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从计算的角度来看,结构模拟和选择性抑制剂发现研究用于基因素脱甲基酶KDM4E/6B

Chenxiao Wang¹, Baichun Hu², Yi Yang¹

¹Key Laboratory of Structure-Based Drug Design & Discovery of Ministry of Education, Shenyang Pharmaceutical University, Shenyang 110016, China; School of Pharmacy, Shenyang Pharmaceutical University, Benxi 117004, China.

Computational biology and chemistry

|April 18, 2024

概括

像KDM4E和KDM6B这样的基因 lysine 脱甲基酶 (KDM) 调节基因表达和疾病. 选择性抑制剂显示出明显的结合相互作用,为癌症和衰老提供新的治疗点.

科学领域:

生物化学生物化学
分子生物学分子生物学
遗传学是一个遗传学.

背景情况:

氨酸和氨酸甲基化/脱甲基化对于基因调节和疾病至关重要.
通过KMTs和KDMs进行的基氨酸甲基化会影响细胞平衡,癌症和衰老.
KDM4E和KDM6B是关键的氨酸脱甲基酶,参与基因调节,炎症和癌症.

研究的目的:

研究KDM4E和KDM6B的选择性抑制的分子基础.
了解KDM4E和KDM6B与它们各自的抑制剂DA-24905和GSK-J1.1的结合相互作用.
探索针对特定KDM成员的潜在治疗策略.

主要方法:

序列对齐方式序列对齐方式
分子对接是分子对接.
分子动力学模拟的模拟.
免费能源的计算方法

主要成果:

KDM4E和KDM6B具有相似的结合腔,但具有不同的关键氨基酸残留物.
在蛋白质和它们的选择性抑制剂之间观察到不同的结合方式.
特定的相互作用显著影响KDM4E和KDM6B的选择性抑制.

结论:

尽管结构相似,KDM4E和KDM6B具有独特的结合特性.
选择性抑制是由特定的氨基酸残留物和相互作用模式驱动的.
针对特定的KDM为KDM相关疾病提供了有前途的治疗途径.

关键词:

药物设计药物设计在KDM4E/6B中使用.模拟MD的模拟方法分子对接是分子对接.选择性抑制剂的选择性抑制剂

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