Masone Diego, Chanforan Céline
CONICET, Facultad de Ciencias Exactas y Naturales, Universidad Nacional de Cuyo, Padre Jorge Contreras 1300, Mendoza 5500, Argentina.
Chr. Hansen France SAS, 92 avenue des Baronnes, 34730 Prades-le-lez, France.
Comput Biol Chem. 2015 Jun;56:152-8. doi: 10.1016/j.compbiolchem.2015.04.006. Epub 2015 Apr 20.
Due to the high amount of artificial food colorants present in infants' diets, their adverse effects have been of major concern among the literature. Artificial food colorants have been suggested to affect children's behavior, being hyperactivity the most common disorder. In this study we compare binding affinities of a group of artificial colorants (sunset yellow, quinoline yellow, carmoisine, allura red and tartrazine) and their natural industrial equivalents (carminic acid, curcumin, peonidin-3-glucoside, cyanidin-3-glucoside) to human serum albumin (HSA) by a docking approach and further refinement through atomistic molecular dynamics simulations. Due to the protein-ligand conformational interface complexity, we used collective variable driven molecular dynamics to refine docking predictions and to score them according to a hydrogen-bond criterion. With this protocol, we were able to rank ligand affinities to HSA and to compare between the studied natural and artificial food additives. Our results show that the five artificial colorants studied bind better to HSA than their equivalent natural options, in terms of their H-bonding network, supporting the hypothesis of their potential risk to human health.
由于婴儿饮食中存在大量人工食用色素，其不良影响一直是文献中主要关注的问题。人工食用色素被认为会影响儿童行为，多动症是最常见的病症。在本研究中，我们通过对接方法并通过原子分子动力学模拟进一步优化，比较了一组人工色素（日落黄、喹啉黄、胭脂红、诱惑红和柠檬黄）及其天然工业等效物（胭脂红酸、姜黄素、芍药苷-3-葡萄糖苷、花青素-3-葡萄糖苷）与人血清白蛋白（HSA）的结合亲和力。由于蛋白质-配体构象界面的复杂性，我们使用集体变量驱动的分子动力学来优化对接预测，并根据氢键标准对其进行评分。通过该方案，我们能够对配体与HSA的亲和力进行排序，并比较所研究的天然和人工食品添加剂。我们的结果表明，就氢键网络而言，所研究的五种人工色素比其等效天然色素与HSA的结合更好，这支持了它们对人类健康具有潜在风险的假设。
