Department of Analytical Chemistry, Medical University of Lodz, Muszyńskiego 1, 90-151 Lodz, Poland.
Drug Theoretics and Cheminformatics Laboratory, Department of Pharmaceutical Technology, Jadavpur University, Kolkata 700032, India.
Int J Mol Sci. 2024 Nov 18;25(22):12373. doi: 10.3390/ijms252212373.
A total of 16 organic sunscreens and over 160 products of their degradation in biotic and abiotic conditions were investigated in the context of their safety during pregnancy. Drug-likeness and the ability of the studied compounds to be absorbed from the gastrointestinal tract and cross the human placenta were predicted in silico using the SwissADME software (for drug-likeness and oral absorption) and multiple linear regression and "ARKA" models (for placenta permeability expressed as fetus-to-mother blood concentration in the state of equilibrium), with the latter outperforming the MLR models. It was established that most of the studied compounds can be absorbed from the gastrointestinal tract. The drug-likeness of the studied compounds (expressed as a binary descriptor, ) is closely related to their ability to cross the placenta (most likely by a passive diffusion mechanism). The organic sunscreens and their degradation products are likely to cross the placenta, except for very bulky and highly lipophilic 1,3,5-triazine derivatives; an avobenzone degradation product, 1,2-bis(4-tert-butylphenyl)ethane-1,2-dione; diethylamino hydroxybenzoyl hexyl benzoate; and dimerization products of sunscreens from the 4-methoxycinnamate group.
共研究了 16 种有机防晒霜及其在生物和非生物条件下的 160 多种降解产物，以评估其在怀孕期间的安全性。使用 SwissADME 软件（用于药物相似性和口服吸收）和多元线性回归和“ARKA”模型（用于以平衡状态下胎儿到母亲血液浓度表示的胎盘通透性）进行了计算机预测研究化合物的药物相似性和从胃肠道吸收的能力，后者优于 MLR 模型。研究结果表明，大多数研究化合物可被胃肠道吸收。研究化合物的药物相似性（用二元描述符表示）与它们穿过胎盘的能力密切相关（最有可能通过被动扩散机制）。除了非常庞大和高度亲脂性的 1,3,5-三嗪衍生物、一种阿伏苯宗降解产物 1,2-双（4-叔丁基苯基）乙烷-1,2-二酮、二乙氨基羟基苯甲酰己基苯甲酸酯和 4-甲氧基肉桂酸组的防晒霜的二聚化产物外，有机防晒霜及其降解产物很可能穿过胎盘。
