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首页> 外文期刊>Journal of applied toxicology >Accessing the molecular interactions of phthalates and their primary metabolites with the human pregnane X receptor using in silico profiling
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Accessing the molecular interactions of phthalates and their primary metabolites with the human pregnane X receptor using in silico profiling

机译：使用计算机模拟分析研究邻苯二甲酸酯及其主要代谢产物与人类孕烷X受体的分子相互作用

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Phthalates are known to cause endocrine disruption in humans and animals. Being lipophilic xenobiotic chemicals, phthalates from the surrounding environments can easily be absorbed into the biological system, thereby causing various health dysfunctions. This molecular docking study evaluates a variety of molecular interactions of 12 commonly used diphthalates and respective monophthalates onto the ligand binding domain (LBD) of the human pregnane X receptor (hPXR), a xenosensor, which would be beneficial for further in vitro and in vivo studies on hazardous phthalates. Out of 12 diphthalates and their monophthalates tested, diisodecyl phthalate (-9.16kcalmol(-1)) showed more affinity toward hPXR whereas diisononyl phthalate (-8.77) and di(2-ethyhexyl)phthalate (-8.56), the predominant plasticizers found in a variety of plastics and allied products, showed comparable binding scores with that of the control ligands such as hyperforine (-9.99) and dexamethasone (-7.36). In addition to the above diphthalates, some of their monophthalates (monoisodecyl phthalate, mono-2-etheylhexyl phthalate, etc.) also established similar interactions with certain crucial amino acids in the LBD, which led to higher G scores. In fact, bisphenol A, a well-studied and proven endocrine disruptor, showed lesser G scores (-6.69) than certain phthalates. Copyright (c) 2016 John Wiley & Sons, Ltd.
机译：已知邻苯二甲酸酯会导致人和动物的内分泌紊乱。作为亲脂性外源性化学物质，周围环境中的邻苯二甲酸酯很容易被生物系统吸收，从而导致各种健康功能障碍。这项分子对接研究评估了12种常用的邻苯二甲酸酯和相应的单邻苯二甲酸酯在人孕烷X受体（hPXR）（一种异种传感器）的配体结合域（LBD）上的各种分子相互作用，这对于进一步的体内和体外治疗将是有益的有害邻苯二甲酸酯的研究。在12种邻苯二甲酸酯和它们的单邻苯二甲酸酯中，邻苯二甲酸二异癸酯（-9.16kcalmol（-1））对hPXR的亲和力更高，而邻苯二甲酸二异壬酯（-8.77）和邻苯二甲酸二（2-乙基己基）酯（-8.56）是发现于hPXR的主要增塑剂。各种塑料和相关产品的结合得分均与对照配体（如hyperforine（-9.99）和地塞米松（-7.36））相当。除上述邻苯二甲酸酯外，它们的一些单邻苯二甲酸酯（邻苯二甲酸单异癸基酯，邻苯二甲酸单-2-乙基己基酯等）也与LBD中的某些关键氨基酸建立了相似的相互作用，从而导致G得分更高。实际上，双酚A是一种经过充分研究和证明的内分泌干扰物，其G分数（-6.69）比某些邻苯二甲酸酯小。版权所有（c）2016 John Wiley＆Sons，Ltd.

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