A general proposal for predicting the joint effect of endocrine disrupting chemicals by examining binding energy models was developed in this study. 2,2-bis(4-hydroxyphenyl)propane (BPA) and 11 of its analogs were chosen, and the estrogenic activity of each compound was measured by determining its EC50 value using a recombinant gene yeast assay. Binding energies (BEs) were calculated using Surflex-Docking software. The analysis of the relationship between EC50 values and BEs showed that there is a linear correlation between the BEs and EC50 values. Furthermore, the analysis of the given binary and quaternary mixtures of BPA and three of its analogs showed that the joint effects of the mixtures were affected by the proportions of the chemicals in each mixture and their relative binding energy. The correlation between the joint effects of mixtures and the binding energy of the individual compounds has been described using one formula, which can be used to predict the joint effects of other mixtures.

译文

:这项研究提出了通过检查结合能模型来预测内分泌干扰化学物质联合作用的一般建议。选择2,2-双(4-羟苯基)丙烷(BPA)及其11种类似物,并使用重组基因酵母测定法通过测定其EC50值来测量每种化合物的雌激素活性。使用Surflex-Docking软件计算结合能(BE)。对EC50值和BEs之间关系的分析表明,BEs和EC50值之间存在线性关系。此外,对给定的BPA的二元和四元混合物及其三个类似物的分析表明,混合物的联合作用受每种混合物中化学物质的比例及其相对结合能的影响。已经使用一个公式描述了混合物的联合作用与各个化合物的结合能之间的相关性,该公式可用于预测其他混合物的联合作用。

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