分子化学结构对Pampa模型血脑屏障通透性的影响

IF 0.7 4区化学 Q4 CHEMISTRY, MULTIDISCIPLINARY

Theoretical and Experimental Chemistry Pub Date : 2022-06-01 DOI:10.1007/s11237-022-09718-5

G. P. Kosinska, L. M. Ognichenko, A. O. Shyrykalova, Ya. F. Burdina, A. G. Artemenko, V. E. Kuz’min

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引用次数: 1

摘要

利用PAMPA(人工膜通透性测定)开发了用于分析血脑屏障(BBB)物质通透性的二维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，含氮片段和相当一部分含氧官能团对化合物穿过血脑屏障的通透性有负面影响。同时，芳香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的渗透率影响最大。

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Influence of Chemical Structure of Molecules on Blood–Brain Barrier Permeability on the Pampa Model

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.

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来源期刊

Theoretical and Experimental Chemistry CHEMISTRY, MULTIDISCIPLINARY-

CiteScore

1.60

自引率

10.00%

发文量

审稿时长

6-12 weeks

期刊介绍： Theoretical and Experimental Chemistry is a journal for the rapid publication of research communications and reviews on modern problems of physical chemistry such as: a) physicochemical bases, principles, and methods for creation of novel processes, compounds, and materials; b) physicochemical principles of chemical process control, influence of external physical forces on chemical reactions; c) physical nanochemistry, nanostructures and nanomaterials, functional nanomaterials, size-dependent properties of materials.