2D PLS QSPR models for analyzing substance permeability across the blood-brain barrier (BBB) using PAMPA (artificial membrane permeability assay) are developed. Physico-chemical and structural interpretation of the constructed models is performed. It is shown that nitrogen-containing fragments and a significant part of oxygen-containing functional groups negatively affect the permeability of compounds across BBB. At the same time, aromatic fragments and halogens positively affect permeability. It is found that electrostatic factors have the highest effect on BBB permeability.

中文翻译：

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Pampa 模型中分子化学结构对血脑屏障通透性的影响

开发了使用 PAMPA（人工膜通透性测定）分析跨血脑屏障 (BBB) 的物质通透性的 2D PLS QSPR 模型。对构建的模型进行物理化学和结构解释。结果表明，含氮片段和大部分含氧官能团对化合物穿过 BBB 的渗透性产生负面影响。同时，芳香族碎片和卤素对渗透性有积极影响。发现静电因素对血脑屏障通透性的影响最大。