Computer modeling of blood brain barrier permeability of physiologically active compounds

Raevsky O.A.1 , Solodova S.L.1, Lagunin A.A.2, Poroikov V.V.2

1. Institute of Physiologically Active Compounds, Russian Academy of Science
2. Orekhovich Institute of Biomedical Chemistry of Russian Academy of Medical Sciences
Section: Review
DOI: 10.18097/PBMC20146002161      PubMed Id: 24837308
Year: 2014  Volume: 60  Issue: 2  Pages: 161-181
At present work discusses the current level of computer modeling the relationship structure of organic compounds and drugs and their ability to penetrate the BBB. All descriptors that influence to this permeability within classification and regression QSAR models are generalized and analyzed. The crucial role of H-bond in processes both passive, and active transport across BBB is observed. It is concluded that further research should be focused on interpretation the spatial structure of a full-size P-glycoprotein molecule with high resolution and the creation of QSAR models describing the quantitative relationship between structure and active transport of substances across BBB.
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Keywords: blood brain barrier, QSAR, passive diffusion, active transport, descriptors, P-gp, permeability

Raevsky, O. A., Solodova, S. L., Lagunin, A. A., Poroikov, V. V. (2014). Computer modeling of blood brain barrier permeability of physiologically active compounds. Biomeditsinskaya Khimiya, 60(2), 161-181.
This paper is also available as the English translation: 10.1134/S199075081302008X
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