Bisphenol A (BPA), a synthetic compound widely used as a building block for polycarbonate plastics, has been declared in the European Union (EU) as a substance of very high concern (SVHC). A series of BPA alternatives and derivatives (bisphenols/BPs) with similar physical-chemical properties have been produced and used by companies for substituting it. To evaluate the estrogenic and androgenic binding activity of 26 BPs, a non-statistical in silico approach has been applied. The results of molecular docking analyses applied on six different nuclear receptors (NRs) have revealed that: i) some BPA metabolites could lower the harmful effects of BPA exposure; ii) BPS is a lower interactor for all NRs, but it does not appear safer at all for androgen receptor (AR), for which its binding activity is found similar to a pharmacological anti-androgen; iii) only a BP has been found as a safer compound for all NRs considered. Moreover, molecular dynamic simulation of three BPs on ERα have revealed that the presence of negative hydrophobic interactions could induce a decrease in receptor activity. Overall, the present results demonstrate that in silico methods could be a valid approach to screen estrogenic and androgenic activity of food contact materials (FCMs).

中文翻译：

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食品安全中的分子建模方法：以双酚为例。

双酚A（BPA）是一种广泛用作聚碳酸酯塑料构件的合成化合物，在欧盟（EU）中已宣布为高度关注的物质（SVHC）。已生产出一系列具有相似物理化学性质的B​​PA替代品和衍生物（双酚/ BP），并被公司用来替代它。为了评估26个BP的雌激素和雄激素结合活性，已应用了非统计计算机方法。对六个不同核受体（NRs）进行分子对接分析的结果表明：i）一些BPA代谢物可以降低BPA暴露的有害影响；ii）BPS是所有NR的较低的相互作用因子，但对于雄激素受体（AR）而言似乎并不更安全，因为它的结合活性与药理抗雄激素相似。iii）对于所有考虑的NR，仅发现BP作为更安全的化合物。此外，在ERα上三个BP的分子动力学模拟显示，负疏水相互作用的存在可能导致受体活性降低。总体而言，目前的结果表明，计算机方法可以有效地筛选食品接触材料（FCM）的雌激素和雄激素活性。