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
Abstract
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.
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.
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