Jiangsu Key Laboratory of Anaerobic Biotechnology, School of Environmental and Civil Engineering, Jiangnan University, 1800# Lihu Avenue, Wuxi 214122, PR China.
Jiangsu Key Laboratory of Anaerobic Biotechnology, School of Environmental and Civil Engineering, Jiangnan University, 1800# Lihu Avenue, Wuxi 214122, PR China; Jiangsu Collaborative Innovation Center of Technology and Material of Water Treatment, Suzhou 215009, PR China.
Ecotoxicol Environ Saf. 2018 May 30;153:78-83. doi: 10.1016/j.ecoenv.2018.01.055. Epub 2018 Feb 5.
In this article, the interaction mechanism between the superoxide dismutase (SOD) and the triclosan (TCS), a kind of antimicrobial agent which is of widely application with potential effects both on environment and human health, was explored through a series of spectroscopic methods, animal experiment and the molecular docking simulation. The negative free energy change ∆G, enthalpy change (∆H = 162.21 kJmol) and entropy change (∆S = 615 JmolK) demonstrated that TCS could combine with SOD spontaneously through hydrophobic interaction to form a complex. The binding constants of K and K were 1.706 × 10 and 1.2 × 10 Lmol, respectively. Furthermore, the interaction could also influence the skeleton structure and secondary contents of SOD. The molecular docking analysis revealed the TCS located between two subunits of SOD, and there was a hydrogen bond between TCS and the residue Asn51 of SOD, which influenced the structure of protein and resulted in a decrease of enzyme activity. This work could help understand the interaction mechanism between SOD and TCS. Moreover, it could also be used to consult for toxicity assessment of TCS at molecular level.
本文通过一系列光谱方法、动物实验和分子对接模拟，探讨了超氧化物歧化酶（SOD）与三氯生（TCS）之间的相互作用机制。TCS 是一种具有广泛应用前景的抗菌剂，对环境和人类健康都有潜在影响。实验结果表明，TCS 可以通过疏水相互作用与 SOD 自发结合形成复合物，其自由能变化（∆G）、焓变（∆H = 162.21 kJmol）和熵变（∆S = 615 JmolK）均为负值。结合常数 K 和 K 分别为 1.706×10 和 1.2×10 Lmol。此外，这种相互作用还可以影响 SOD 的骨架结构和二级结构。分子对接分析表明，TCS 位于 SOD 两个亚基之间，TCS 与 SOD 残基 Asn51 之间存在氢键，这影响了蛋白质的结构，导致酶活性降低。这项工作有助于理解 SOD 与 TCS 之间的相互作用机制，同时也可以为 TCS 的毒性评估提供分子水平的参考。
