Puerariae Radix (PR) is a natural herb whose active ingredient is mainly flavonoids. To explore the interaction between PR flavonoids and DNA not only has important biological implications for understanding the mechanism of action, but also helps develop PR products for the design of appropriate dietary interventions to aid cancer treatment. In this work, we comprehensively studied the interaction between six kinds of PR flavonoids and DNA from four different and progressive levels, including molecular docking, multi-spectral analysis, and functional analysis in vitro and in cell. Results show that the DNA binding affinity of six flavonoids is in an order of quercetin > formononetin > daidzein > puerarin > 4'-methoxy puerarin > puerarin 6″-O-xyloside (POS), in which quercetin can significantly inhibit DNA amplification owing to its strongest binding affinity. The binding between quercetin and DNA is further revealed to be intercalated binding, which can cause conformational changes in DNA, thereby exhibiting an activity of cell cycle arrest and anti-proliferative. This property of quercetin can be utilized for the further development of flavonoids with anticancer activity. In addition to the potential application, this work also provides a platform for the comprehensive study of the interaction between micromolecules and DNA.

中文翻译：

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葛根黄酮与DNA相互作用的综合研究：从理论模拟到结构分析再到功能分析。

葛根（PR）是一种天然草药，其活性成分主要为类黄酮。探索PR类黄酮与DNA之间的相互作用不仅对理解作用机理具有重要的生物学意义，而且还有助于开发PR产品，以设计适当的饮食干预措施来辅助癌症治疗。在这项工作中，我们从四个不同的递进水平全面研究了六种PR类黄酮与DNA之间的相互作用，包括分子对接，多光谱分析以及体外和细胞内功能分析。结果表明，六种类黄酮的DNA结合亲和力依次为槲皮素>福莫尼汀>大豆苷元>葛根素> 4'-甲氧基葛根素>葛根素6″ -O-木糖苷（POS），其中槲皮素由于其最强的结合亲和力而可显着抑制DNA扩增。槲皮素和DNA之间的结合被进一步揭示为嵌入结合，这可以引起DNA的构象变化，从而表现出细胞周期停滞和抗增殖的活性。槲皮素的这一特性可用于进一步开发具有抗癌活性的类黄酮。除了潜在的应用，这项工作还为综合研究微分子与DNA之间的相互作用提供了一个平台。槲皮素的这一特性可用于进一步开发具有抗癌活性的类黄酮。除了潜在的应用，这项工作还为综合研究微分子与DNA之间的相互作用提供了一个平台。槲皮素的这一特性可用于进一步开发具有抗癌活性的类黄酮。除了潜在的应用，这项工作还为综合研究微分子与DNA之间的相互作用提供了一个平台。