Plošnik Alja, Vračko Marjan, Mavri Janez
National Institute of Chemistry, Hajdrihova 19, SI-1000 Ljubljana, Slovenia.
National Institute of Chemistry, Hajdrihova 19, SI-1000 Ljubljana, Slovenia.
Chemosphere. 2015 Sep;135:325-34. doi: 10.1016/j.chemosphere.2015.04.075. Epub 2015 May 15.
We studied the ingredients of cosmetic products as potential endocrine disruptors (ED) by in silico methods (docking). The structures of 14 human nuclear receptors have been retrieved from the protein data bank (PDB). We only considered the mechanism linked with direct binding to nuclear receptors with well-defined crystal structures. Predictions were performed using the Endocrine Disruptome docking program http://endocrinedisruptome.ki.si/ (Kolšek et al., 2013). 122 compounds were estimated to be possible endocrine disruptors bind to at least one of the receptors, 21 of them which are predicted to be probable toxicants for endocrine disruption as they bind to more than five receptors simultaneously. According to the literature survey and lack of experimental data it remains a challenge to prove or disprove the in silico results experimentally also for other potential endocrine disruptors.
我们通过计算机模拟方法（对接）研究了化妆品成分作为潜在内分泌干扰物（ED）的情况。已从蛋白质数据库（PDB）中检索出14种人类核受体的结构。我们仅考虑与具有明确晶体结构的核受体直接结合相关的机制。使用内分泌干扰物对接程序http://endocrinedisruptome.ki.si/（Kolšek等人，2013年）进行预测。估计有122种化合物可能是内分泌干扰物，它们与至少一种受体结合，其中21种预计是内分泌干扰的潜在毒物，因为它们同时与五种以上受体结合。根据文献调查以及缺乏实验数据，对于其他潜在的内分泌干扰物，通过实验来证明或反驳计算机模拟结果仍然是一项挑战。
