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解析黄酮类化合物与小牛胸腺DNA及八聚体DNA序列（CCAATTGG）之间的相互作用。

Deciphering the interaction of flavones with calf thymus DNA and octamer DNA sequence (CCAATTGG).

作者信息

Kumar Shailendra, Nair Maya S

机构信息

Department of Biosciences and Bioengineering, Indian Institute of Technology Roorkee Roorkee Uttarakhand-247667 India

出版信息

RSC Adv. 2021 Sep 1;11(47):29354-29371. doi: 10.1039/d1ra04101k.

DOI:10.1039/d1ra04101k
PMID:35479565
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9040621/
Abstract

We investigated the interaction of three flavone compounds, baicalein, chrysin and flavone with calf thymus DNA and octamer DNA sequence (CCAATTGG). The binding mechanisms of the flavone compounds with both DNA were unveiled using biophysical, thermodynamic and molecular modelling techniques. Absorption and fluorescence titrations confirm the formation of the DNA complexes along with the extent of interaction. Absorption data proposed an intercalation mode of binding. Fluorescence displacement assays using ethidium bromide and Hoechst 33258 data supports a partial intercalation. Potassium iodide quenching substantiated this finding. Circular dichroism data revealed major structural changes on binding with flavones which can arise from intercalation partially or in a tilted arrangement. Analysis of the effect of ionic strength on complex formation eliminated the role of electrostatic interaction in the binding. Differential scanning calorimetric data showed substantial changes in the melting temperatures of complexes and predicted the DNA-baicalein complex as the most stable one. Molecular modelling showcased that the complexes are located near the AT rich region. Docking analysis with different sequences showed that the flavone compounds intercalated with base pairs only with d(CGATCG).

摘要

我们研究了三种黄酮类化合物，即黄芩素、白杨素和黄酮与小牛胸腺DNA及八聚体DNA序列（CCAATTGG）的相互作用。利用生物物理、热力学和分子建模技术揭示了黄酮类化合物与这两种DNA的结合机制。吸收光谱和荧光滴定证实了DNA复合物的形成以及相互作用的程度。吸收光谱数据表明存在插入结合模式。使用溴化乙锭和Hoechst 33258的荧光位移测定数据支持部分插入。碘化钾猝灭证实了这一发现。圆二色性数据显示与黄酮结合时发生了主要的结构变化，这可能是由于部分插入或以倾斜排列方式插入所致。离子强度对复合物形成影响的分析排除了静电相互作用在结合中的作用。差示扫描量热法数据显示复合物的解链温度有显著变化，并预测DNA - 黄芩素复合物是最稳定的。分子建模表明复合物位于富含AT的区域附近。与不同序列的对接分析表明，黄酮类化合物仅与d（CGATCG）的碱基对发生插入。

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