Castro-Sierra Isel, Duran-Izquierdo Margareth, Sierra-Marquez Lucellys, Ahumedo-Monterrosa Maicol, Olivero-Verbel Jesus
Environmental and Computational Chemistry Group, School of Pharmaceutical Sciences, Zaragocilla Campus, University of Cartagena, Cartagena 130014, Colombia.
Natural Products Group, School of Pharmaceutical Sciences, Zaragocilla Campus, University of Cartagena, Cartagena 130014, Colombia.
Toxics. 2024 Jan 9;12(1):51. doi: 10.3390/toxics12010051.
Optical brighteners (OBs) have become an integral part of our daily lives and culture, with a growing number of applications in various fields. Most industrially produced OBs are derived from stilbene, which has been found in environmental matrices. The main objectives for this work are as follows: first, to identify protein targets for DAST, FB-28, and FB-71, and second, to assess their effects in some behaviors physiologic of . To achieve the first objective, each OB was tested against a total of 844 human proteins through molecular docking using AutoDock Vina, and affinities were employed as the main criteria to identify potential target proteins for the OB. Molecular dynamics simulations took and validated the best 25 docking results from two protein databases. The highest affinity was obtained for the Hsp70-1/DAST, CD40 ligand/FB-71, and CD40 ligand/FB-28 complexes. The possible toxic effects that OBs could cause were evaluated using the nematode . The lethality, body length, locomotion, and reproduction were investigated in larval stage L1 or L4 of the wild-type strain N2. In addition, transgenic green fluorescent protein (GFP) strains were employed to estimate changes in relative gene expression. The effects on the inhibition of growth, locomotion, and reproduction of nematodes exposed to DAST, FB-71, and FB-28 OBs were more noticeable with respect to lethality. Moreover, an interesting aspect in OB was increased the expression of and genes associated with oxidative stress indicating a toxic response related to the generation of reactive oxygen species (ROS). In all cases, a clear concentration-response relationship was observed. It is of special attention that the use of OBs is increasing, and their different sources, such as detergents, textiles, plastics, and paper products, must also be investigated to characterize the primary emissions of OBs to the environment and to develop an adequate regulatory framework.
荧光增白剂(OBs)已成为我们日常生活和文化中不可或缺的一部分,在各个领域的应用越来越多。大多数工业生产的OBs源自芪,已在环境基质中被发现。这项工作的主要目标如下:第一,确定DAST、FB - 28和FB - 71的蛋白质靶点;第二,评估它们在某些生理行为方面的影响。为实现第一个目标,通过使用AutoDock Vina进行分子对接,对每种OB与总共844种人类蛋白质进行了测试,并将亲和力作为确定OB潜在靶蛋白的主要标准。分子动力学模拟采用并验证了来自两个蛋白质数据库的最佳25个对接结果。Hsp70 - 1/DAST、CD40配体/FB - 71和CD40配体/FB - 28复合物获得了最高亲和力。使用线虫评估了OBs可能引起的潜在毒性作用。在野生型菌株N2的L1或L4幼虫阶段研究了致死率、体长、运动和繁殖情况。此外,采用转基因绿色荧光蛋白(GFP)菌株来估计相对基因表达的变化。暴露于DAST、FB - 71和FB - 28 OBs的线虫在生长、运动和繁殖抑制方面的影响相对于致死率更为明显。此外,OBs的一个有趣方面是与氧化应激相关的 和 基因的表达增加,表明与活性氧(ROS)产生相关的毒性反应。在所有情况下,都观察到了明显的浓度 - 反应关系。特别值得关注的是,OBs的使用正在增加,还必须研究它们的不同来源,如洗涤剂、纺织品、塑料和纸制品,以表征OBs向环境的主要排放情况,并制定适当的监管框架。