College of Pharmaceutical Science, Zhejiang University of Technology, Hangzhou 310032, China.
College of Pharmaceutical Science, Zhejiang University of Technology, Hangzhou 310032, China.
Spectrochim Acta A Mol Biomol Spectrosc. 2018 Nov 5;204:209-216. doi: 10.1016/j.saa.2018.06.054. Epub 2018 Jun 18.
As a sulfonylurea herbicide, sulfosulfuron is extensively applied in controlling broad-leaves and weeds in agriculture. It may cause a potential risk for human and herbivores health due to its widely application and residue in crops and fruits. The study of the binding characteristics of calf thymus DNA (ct-DNA) with sulfosulfuron was performed through a series of spectroscopic techniques and computer simulation. The experimental results showed sulfosulfuron interacted with ct-DNA through the groove binding. The negative values of thermodynamic parameter (ΔH, ΔS and ΔG) revealed that the reaction of sulfosulfuron with DNA could proceed spontaneously, and the hydrogen bonding and van der Waals forces were essential to sulfosulfuron-ct-DNA binding, which was further verified by molecular docking study. Meanwhile, the electrostatic and hydrophobic interactions also played a supporting function for the interaction of sulfosulfuron with ct-DNA. The circular dichroism (CD) results exhibited a minor change in the secondary structure of ct-DNA during interaction process. Moreover, the conformation of sulfosulfuron had the obvious change after binding to DNA, which suggested that the flexibility of sulfosulfuron contributed to stabilizing the sulfosulfuron-ct-DNA complex.
作为一种磺酰脲类除草剂，磺酰磺隆广泛应用于农业中阔叶杂草和杂草的防治。由于其在作物和水果中的广泛应用和残留，可能对人类和草食动物的健康造成潜在风险。本研究采用一系列光谱技术和计算机模拟方法，研究了磺酰磺隆与小牛胸腺 DNA（ct-DNA）的结合特性。实验结果表明，磺酰磺隆通过沟槽结合与 ct-DNA 相互作用。热力学参数（ΔH、ΔS 和 ΔG）的负值表明磺酰磺隆与 DNA 的反应是自发进行的，氢键和范德华力是磺酰磺隆与 ct-DNA 结合的必要条件，分子对接研究进一步验证了这一点。同时，静电和疏水相互作用也为磺酰磺隆与 ct-DNA 的相互作用提供了支持。圆二色性（CD）结果表明，在相互作用过程中 ct-DNA 的二级结构发生了微小变化。此外，磺酰磺隆与 DNA 结合后构象发生明显变化，表明磺酰磺隆的柔韧性有助于稳定磺酰磺隆-ct-DNA 复合物。
