Spectroscopic, electrochemical and molecular docking study of the binding interaction of a small molecule 5H-naptho[2,1-f][1,2] oxathieaphine 2,2-dioxide with calf thymus DNA
Spectroscopic, electrochemical and molecular docking study of the binding interaction of a small molecule 5H-naptho[2,1-f][1,2] oxathieaphine 2,2-dioxide with calf thymus DNA
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DOI：
10.1016/j.ijbiomac.2017.03.053
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发表时间：
2017-08-01
影响因子：
8.2
通讯作者：
Singh, Bula
中科院分区：
文献类型：
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作者：
Mukherjee, Abhijit;Mondal, Shovan;Singh, Bula
借助各种光谱和电化学方法以及分子对接研究，研究了生理 pH 下 Tris-HCl 缓冲液中 5H-萘并[2,1-f][1,2]氧硫噻吩2,2-二氧化物 (NOTD) 与小牛胸腺 DNA 的相互作用。研究中性荧光团与 ctDNA 的非共价结合相互作用已成为药物化学和生物科学交叉领域的一个活跃研究领域。 NOTD 以其多种毒理学、皮肤致敏性和抗病毒特性而闻名。尽管如此，迄今为止，其与 ctDNA 的相互作用方式尚未得到很好的阐明。紫外可见吸收、荧光发射和圆二色光谱(CD)表明NOTD和ctDNA之间形成复合物，结合常数值约为3.12-4.1(x 10(4)) M-1。 NOTD 与 ctDNA 的结合性质通过 DNA 螺旋熔化实验、使用已知 DNA 嵌入剂的比较位移测定、循环伏安法和最终的分子对接研究得到证实。实验结果表明，探针NOTD与ctDNA以凹槽结合方式结合，表现为碘猝灭效应减弱、CD光谱变化、DNA变性温度大幅升高以及电位值变化。而且，分子对接研究非常深情地坚持了上述实验结果。 (C) 2017 Elsevier B.V. 保留所有权利。
The interaction of 5H-naptho[2,1-f][1,2]oxathieaphine2,2-dioxide (NOTD) with calf thymus DNA in Tris-HCl buffer at physiological pH was investigated with the help of various spectroscopic and electrochemical methods along with molecular docking study. Studying the non-covalent binding interaction of a neutral fluorophore with ctDNA has become an active field of research at the interface between medicinal chemistry and biological science. NOTD is known for its various toxicological, skin sensitization, and antiviral properties. Still, to date, its interaction style with ctDNA is not well elucidated. UV-vis absorption, fluorescence emission and circular dichroism spectroscopy (CD) suggest the complex formation between NOTD and ctDNA with binding constant value in the order of 3.12-4.1(x 10(4)) M-1. Binding nature of NOTD with ctDNA is affirmed from the DNA helix melting experiment, comparative displacement assay using known DNA intercalator, cyclic voltammetry and finally molecular docking study. It was evident from experimental result that the probe NOTD binds with ctDNA in groove binding mode as manifested by a decrease in iodide quenching effect, spectral change in CD, a substantial increase in denaturing temperature in DNA and change in potential value. Furthermore, the molecular docking study insisted the above mentioned experimental result in a very affectionate way. (C) 2017 Elsevier B.V. All rights reserved.