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中文摘要：
在pH7.4Tris-HCl缓冲条件下,应用多种光谱学方法并结合化学计量学多元曲线分辨-交替最小二乘法（MCR-ALS）、DNA熔点测量、粘度分析以及分子模拟技术,研究了环境雌激素双酚A（BPA）与小牛胸腺DNA（ctDNA）的相互作用。由MCR-ALS解析扩展的紫外光谱数据矩阵,得到了3个反应组分（BPA、ctDNA及BPA-ctDNA复合物）的相对浓度及其光谱曲线,可评估BPA与ctDNA相互作用进程。BPA引起ctDNA熔点和粘度升高、与吖啶橙竞争结合ctDNA表明BPA通过嵌插模式与ctDNA作用。傅里叶红外光谱研究显示,BPA主要结合在ctDNA的A,T碱基富集区,这与分子模拟结果一致。圆二光谱分析表明,BPA与ctDNA作用诱导ctDNA的结构由B构象向A构象转变。
英文摘要：
The interaction of bisphenol A （BPA） with calf thymus DNA （ctDNA） was investigated by muhispectroscopy and the multivariate curve resolution-alternating least-squares （MCR-ALS） chemometric approach coupled with DNA viscosity measurements, melting studies and molecular docking technique. The expanded UV-vis spectral data matrix was processed by MCR-ALS to obtain the concentration profiles of the componentc （ BPA, ctDNA and BPA-ctDNA complex） to estimate the progress of BPA-ctDNA interaction. The BPA molecules bound to c.tDNA with intercalation mode was evidenced by the significant increase in ctDNA melting temperature and relative viscosity, as well as the competitive binding between BPA and acridine orange for ctDNA. The changes in Fourier transform infrared spectra of ctDNA suggested that BPA molecules preferentially bind to A - T base region of ctDNA, which was supported by the prediction of the molecular docking. The results of circular dichroism spectra indicated that this interaction led to a switch from B-like DNA structure toward A- like conformation.
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