Interactions of benzotriazole UV stabilizers with human serum albumin: Atomic insights revealed by biosensors, spectroscopies and molecular dynamics simulations.
Interactions of benzotriazole UV stabilizers with human serum albumin: Atomic insights revealed by biosensors, spectroscopies and molecular dynamics simulations.
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DOI：
10.1016/j.chemosphere.2015.09.085
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发表时间：
2016-02
期刊：
影响因子：
8.8
通讯作者：
Shulin Zhuang;Haifei Wang;Keke Ding;Jiaying Wang;Liumeng Pan;Yanli Lu;Qingjun Liu;Chunlong Zhang
中科院分区：
文献类型：
--
作者：
Shulin Zhuang;Haifei Wang;Keke Ding;Jiaying Wang;Liumeng Pan;Yanli Lu;Qingjun Liu;Chunlong Zhang
苯并三唑类紫外线稳定剂（BZTs）属于紫外线（UV）稳定剂的一个突出的组，并且广泛地用于各种塑料材料中。它们的大量生产、在环境中的频繁检测和潜在毒性引起了公众越来越多的关注。BZTs可通过血浆中的转运蛋白在体内转运，与转运蛋白的结合可作为评价BZTs生物蓄积潜力的重要参数。利用新型的人血清白蛋白生物传感器、圆二色谱、荧光光谱研究了6种BZT（UV-326、UV-327、UV-328、UV-329、UV-P和BZT）与人血清白蛋白（HSA）的动态相互作用，并通过分子动力学模拟表征了相应的构效关系（SAR）。在298 K下，所有测试的BZT都与HSA的Sudlow位点I有效结合，结合常数为104 L/mol。BZT部分的微小变化会影响其与HSA的相互作用，并以不同的方式诱导HSA的构象。它们的结合降低了HSA的电化学阻抗谱和α-螺旋含量，引起了轻微的红移发射，并以浓度依赖的方式改变了HSA的荧光寿命组分。UV-327和UV-329与HSA形成氢键，而UV-329、UV-P和BZT以更有利的静电相互作用与HSA结合。我们的研究为理解BZTs的风险评估提供了一个重要的框架，并为未来设计环境友好的BZTs相关材料提供了指导。
Benzotriazole UV stabilizers (BZTs) belong to one prominent group of ultraviolet (UV) stabilizers and are widely used in various plastics materials. Their large production volumes, frequent detections in the environment and potential toxicities have raised increasing public concern. BZTs can be transportedin vivoby transport proteins in plasma and the binding association to transport proteins may serve as a significant parameter to evaluate the bioaccumulative potential. We utilized a novel HSA biosensor, circular dichroism spectroscopy, fluorescence spectroscopy to detect the dynamic interactions of six BZTs (UV-326, UV-327, UV-328, UV-329, UV-P, and BZT) with human serum albumin (HSA), and characterized the corresponding structure-activity relationships (SAR) by molecular dynamics simulations. All test BZTs potently bind at Sudlow site I of HSA with a binding constant of 104L/mol at 298 K. Minor changes in the moieties of BZTs affect their interactions with HSA and differently induce conformations of HSA. Their binding reduced electrochemical impedance spectra and α-helix content of HSA, caused slight red-shifted emission, and changed fluorescence lifetime components of HSA in a concentration-dependent mode. UV-327 and UV-329 form hydrogen bonds with HSA, while UV-329, UV-P and BZT bind HSA with more favorable electrostatic interactions. Ourin vitroandin silicostudy offered a significant framework toward the understanding of risk assessment of BZTs and provides guide for future design of environmental benign BZTs-related materials.