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作为DNA结合剂的化合物:在中基于碎片的设计,机器学习,分子建模,合成和DNA结合评估

Dara Dastan¹, Shabnam Soleymanekhtiari², Ahmad Ebadi²

¹Department of Pharmacognosy, School of Pharmacy, Medicinal Plants and Natural Products Research Center, Hamadan University of Medical Sciences, Hamadan, Iran.

Protein and peptide letters

|May 2, 2024

概括

研究人员使用计算方法设计了一种新的G-四重复 (G4) 结合. 这种可以通过与G4 DNA结构相互作用来开发新的向癌症疗法.

科学领域:

计算化学和药物设计.
分子生物学和遗传学分子生物学和遗传学
生物化学和生物物理学

背景情况:

癌症治疗策略的重点是控制恶性DNA转录.
G-四重复 (G4) DNA结构是基因表达和端粒酶功能的关键调节者.
G4稳定剂和是一种有前途的抗癌化合物,但设计G4结合具有挑战性.

研究的目的:

使用基于碎片的基方法设计G-四重复 (G4) 结合.
为了整合机器学习分类,分子对接和动力学模拟用于酸设计.

主要方法:

在基于碎片的设计中,In silico结合了机器学习 (Scikit-learn),分子对接 (AutoDock Vina) 和分子动力学 (MD) 模拟 (Gromacs).
使用固相合成 (SPPS) 的合成.
谱光度学定位以测量DNA结合亲和力.

主要成果:

通过计算方法识别一个高得分 (p10;序列:YWRWR).
10表现出一个有利的关联常数 (K_a) 的4.45 × 10⁵ M^-1与ctDNA.
分子建模证实,p10与G-四重复的DNA表面形成稳定的复合体.

结论:

计算策略有效地设计了一个具有有利DNA相互作用的G4结合.
机器学习和分子建模是发现新型G4结合的宝贵工具.
这些发现为开发基于G4结构的向癌症治疗铺平了道路.

关键词:

癌症癌症癌症癌症在ct-DNA中.基于碎片的设计设计.机器学习是机器学习.分子建模. 分子建模.这是一种类.

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