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Computer modeling of blood brain barrier permeability for physiologically active compounds

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Abstract

The review considers the current level of computer modelling of the relationship between structure of organic compounds and drugs and their ability to penetrate the blood brain barrier (BBB). All descriptors that influence BBB permeability within classification and regression QSAR models have been summarized and analyzed. Special attention is paid to the crucial role of H-bond for processes of both passive and active transport across the BBB. It is concluded that subsequent progress in computer modelling of the BBB penetration capacity for drug substances will be achieved after characterization of a spatial structure of the full-size P-glycoprotein molecule with high resolution and the creation of QSAR models describing quantitative relationship between structure and active transport of substances across the BBB.

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Authors and Affiliations

  1. Institute of Physiologically Active Compounds, Russian Academy of Science, Severnyi proezd 1, Chernogolovka, Moscow region, 142432, Russia

    O. A. Raevsky & S. L. Solodova

  2. Orekhovich Institute of Biomedical Chemistry of Russian Academy of Medical Sciences, ul. Pogodinskaya 10, Moscow, 119121, Russia

    A. A. Lagunin & V. V. Poroikov

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  1. O. A. Raevsky
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  2. S. L. Solodova
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  3. A. A. Lagunin
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  4. V. V. Poroikov
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Original Russian Text © O.A. Raevsky, S.L. Solodova, A.A. Lagunin, V.V. Poroikov, 2013, published in Biomeditsinskaya Khimiya.

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Raevsky, O.A., Solodova, S.L., Lagunin, A.A. et al. Computer modeling of blood brain barrier permeability for physiologically active compounds. Biochem. Moscow Suppl. Ser. B 7, 95–107 (2013). https://doi.org/10.1134/S199075081302008X

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