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

被引：0

作者：

G. P. Kosinska

L. M. Ognichenko

A. O. Shyrykalova

Ya. F. Burdina

A. G. Artemenko

V. E. Kuz’min

机构：

[1] Odesa National Medical University,O. V. Bogatsky Physico

[2] NAS of Ukraine,Chemical Institute

来源：

Theoretical and Experimental Chemistry | 2022年 / 58卷

关键词：

blood–brain barrier (BBB); QSPR; simplex representation of molecular structure (SiRMS) approach; PLS; PAMPA;

D O I：

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学科分类号：

摘要：

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.

引用

页码：29 / 33

页数：4