In this investigation, the effects of candidone on the structure and conformation of DNA were evaluated by spectroscopic methods, molecular dynamics simulation, and molecular docking studies. Fluorescence emission peaks, ultraviolet-visible spectra, and molecular docking exhibited the complex formation between candidone and DNA in a groove-binding mode. Fluorescence spectroscopy results also showed a static quenching mechanism of DNA in the presence of candidone. Moreover, thermodynamic parameters demonstrated that candidone spontaneously bound to DNA with a high binding affinity. The hydrophobic interactions were the dominant forces over the binding process. Based on the Fourier transform infrared data candidone tended to attach to the A-T base pairs of the minor grooves of DNA. The thermal denaturation and circular dichroism measurements displayed that candidone caused a slight change in the DNA structure, which was confirmed by the molecular dynamics simulation results. According to the obtained findings from the molecular dynamic simulation, the structural flexibility and dynamics of DNA were altered to a more extended structure.

在这项研究中，通过光谱方法、分子动力学模拟和分子对接研究评估了坎二酮对 DNA 结构和构象的影响。荧光发射峰、紫外-可见光谱和分子对接显示坎二酮与 DNA 以沟结合模式形成复合物。荧光光谱结果还显示了在坎二酮存在下 DNA 的静态猝灭机制。此外，热力学参数表明坎迪酮以高结合亲和力自发地与 DNA 结合。疏水相互作用是结合过程的主导力量。基于傅里叶变换红外数据，坎迪酮倾向于附着在 DNA 小沟的 AT 碱基对上。热变性和圆二色性测量表明，坎迪酮引起 DNA 结构的轻微变化，分子动力学模拟结果证实了这一点。根据从分子动力学模拟中获得的发现，DNA 的结构灵活性和动力学被改变为更扩展的结构。