Binding Interaction of Artemisinin and DNA: Spectroscopic Methodologies and Molecular Docking

JIN Li-hong; WANG Meng-xin; ZHOU Ya-jing; ZHU Hai-huan; LIU Mei-hui; ZHANG Shan-kai; GU Xi

doi:10.3788/fgxb20183912.1765

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Binding Interaction of Artemisinin and DNA: Spectroscopic Methodologies and Molecular Docking

更新时间：2020-08-12

- Binding Interaction of Artemisinin and DNA: Spectroscopic Methodologies and Molecular Docking
- Chinese Journal of Luminescence Vol. 39, Issue 12, Pages: 1765-1771(2018)
- 作者机构：
  
  1. 长春理工大学生命科学技术学院,吉林长春,130022
  2. 河南科技学院新科学院生物与化学工程系,河南新乡,453003
- 作者简介：
- 基金信息：
  
  Supprted by National Natural Science Foundation of China(51572034);Changchun Unive
- DOI：10.3788/fgxb20183912.1765
  CLC： O657.3
- Received：04 May 2018，
  
  Revised：09 August 2018，
  
  Published Online：23 August 2018，
  
  Published：05 December 2018
- 稿件说明：
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金丽虹, 王梦欣, 周雅静等. 光谱法及分子模拟研究青蒿素与小牛胸腺DNA的相互作用[J]. 发光学报, 2018,39(12): 1765-1771

JIN Li-hong, WANG Meng-xin, ZHOU Ya-jing etc. Binding Interaction of Artemisinin and DNA: Spectroscopic Methodologies and Molecular Docking[J]. Chinese Journal of Luminescence, 2018,39(12): 1765-1771
金丽虹, 王梦欣, 周雅静等. 光谱法及分子模拟研究青蒿素与小牛胸腺DNA的相互作用[J]. 发光学报, 2018,39(12): 1765-1771 DOI： 10.3788/fgxb20183912.1765.

JIN Li-hong, WANG Meng-xin, ZHOU Ya-jing etc. Binding Interaction of Artemisinin and DNA: Spectroscopic Methodologies and Molecular Docking[J]. Chinese Journal of Luminescence, 2018,39(12): 1765-1771 DOI： 10.3788/fgxb20183912.1765.

摘要

在pH 7.4的Tris-HCl缓冲溶液中，采用紫外吸收光谱、荧光光谱结合溴化乙锭（EB）荧光探针、共振散射光谱以及DNA熔点（

）实验和分子模拟等技术，研究了青蒿素（QHS）与小牛胸腺DNA（ctDNA）分子间结合位点与结合机制。光谱实验结果显示，QHS与DNA发生减色效应，QHS的加入使EB-DNA体系发生静态荧光猝灭，QHS与DNA作用后其467 nm处共振散射峰锐增，与QHS作用引起DNA的

值升高5℃，说明QHS竞争性地嵌插入DNA的碱基对中。通过计算获得QHS与DNA间结合常数

为1.4310

L/mol（298 K）、0.9910

L/mol（304 K）。分子模拟结果表明，QHS吡喃环部分结构嵌插到DNA小沟区域GA碱基对间，氢键和范德华力是两者间结合的主要非共价作用方式，该结论与光谱法和热力学所得结果一致。

Abstract

In a Tris-HCl buffer solution at pH 7.4

ultraviolet spectroscopy

fluorescence spectrometry combined with ethidium bromide(EB) fluorescence probes

resonance scattering spectroscopy

and DNA melting point(

) experiments and molecular simulation techniques were used to investigate the binding site and binding mechanism between the artemisinin(QHS) and calf thymus DNA (ctDNA). Spectral results showed that QHS and DNA had a color-reducing effect

and the addition of QHS caused the static fluorescence quenching of EB-DNA system. When QHS interacted with DNA

its resonance scattering peak at 467 nm sharply increased

and the

value of DNA increased by 5℃. This showed that QHS was competitively inserted into the base pair of DNA. The calculated binding constants of QHS and DNA were 1.4310

L/mol(298 K) and 0.9910

L/mol(304 K). The molecular simulation results showed that the structure of the QHS pyran ring was intercalated between the GA base pairs in the DNA minor groove region. Hydrogen bonds and van der Waals forces were the main noncovalent interactions between them. This conclusion was consistent with the results obtained by spectroscopy and thermodynamics.

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Keywords

references

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