Spectroscopic and molecular docking studies on the interaction of troxerutin with DNA.
Spectroscopic and molecular docking studies on the interaction of troxerutin with DNA.
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DOI：
10.1016/j.ijbiomac.2015.03.036
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发表时间：
2015-07
影响因子：
8.2
通讯作者：
A. Subastri;C. Ramamurthy;A. Suyavaran;R. Mareeswaran;P. L. Rao;M. Harikrishna;M. S. Kumar;V. Sujatha
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文献类型：
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作者：
A. Subastri;C. Ramamurthy;A. Suyavaran;R. Mareeswaran;P. L. Rao;M. Harikrishna;M. S. Kumar;V. Sujatha
曲克赛灵（TXER）是天然存在的双甘草芦丁的衍生物。在新兴的临床世界中，它具有不同的生物学活性。大多数药物所具有的生物活性主要是靶向大分子。因此，在本研究中，我们已经研究了TXER与小牛胸腺DNA（CT-DNA）的相互作用机制，通过使用各种光谱方法，等温滴定量热法（ITC）和分子对接研究。进一步，进行DNA切割研究以发现TXER的DNA保护活性。紫外吸收和发射光谱显示通过沟结合的结合常数值低。圆二色性研究表明，TXER不修饰天然的B型DNA，它保留了天然的B型构象。此外，在电化学分析过程中没有观察到有效的正电位峰位移，这表明TXER与DNA通过沟结合而相互作用。分子对接研究显示基于胸腺嘧啶鸟嘌呤的相互作用，对接得分为-7.09 kcal/mol。将该结果与实验ITC值进行比较。DNA切割研究表明，TXER不引起任何DNA损伤，以及TXER显示对羟基自由基诱导的DNA损伤的DNA保护。因此，我们认为TXER与DNA的相互作用是以沟槽结合的方式进行的。
Troxerutin (TXER) is a derivative of naturally occurring bioflavonoid rutin. It possesses different biological activities in rising clinical world. The biological activity possessed by most of the drugs mainly targets on macromolecules. Hence, in the current study we have examined the interaction mechanism of TXER with calf thymus DNA (CT-DNA) by using various spectroscopic methods, isothermal titration calorimetry (ITC) and molecular docking studies. Further, DNA cleavage study was carried out to find the DNA protection activity of TXER. UV-absorption and emission spectroscopy showed low binding constant values via groove binding. Circular dichroism study indicates that TXER does not modify native B-form of DNA, and it retains the native B-conformation. Furthermore, no effective positive potential peak shift was observed in TXER–DNA complex during electrochemical analysis by which it represents an interaction of TXER with DNA through groove binding. Molecular docking study showed thymine guanine based interaction with docking score −7.09 kcal/mol. This result was compared to experimental ITC value. The DNA cleavage study illustrates that TXER does not cause any DNA damage as well as TXER showed DNA protection against hydroxyl radical induced DNA damage. From this study, we conclude that TXER interacts with DNA by fashion of groove binding.