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

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Theoretical and Experimental Chemistry Aims and scope

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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Acknowledgement

The authors are grateful to the Academician of the National Academy of Medical Sciences of Ukraine M. Ya. Golovenko and Dr. Sci. Biol. V. B. Larionov for useful consultations during the discussion of the results of this work.

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Authors and Affiliations

  1. Odesa National Medical University, Odesa, Ukraine

    G. P. Kosinska, A. O. Shyrykalova & Ya. F. Burdina

  2. O. V. Bogatsky Physico-Chemical Institute, NAS of Ukraine, Odesa, Ukraine

    G. P. Kosinska, L. M. Ognichenko, A. G. Artemenko & V. E. Kuz’min

Authors
  1. G. P. Kosinska
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  2. L. M. Ognichenko
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  3. A. O. Shyrykalova
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  4. Ya. F. Burdina
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  5. A. G. Artemenko
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  6. V. E. Kuz’min
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Corresponding author

Correspondence to G. P. Kosinska.

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Translated from Teoretychna ta Eksperymentalna Khimiya, Vol. 58, No. 1, pp. 25-29, January-February, 2022.

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Kosinska, G.P., Ognichenko, L.M., Shyrykalova, A.O. et al. Influence of Chemical Structure of Molecules on Blood–Brain Barrier Permeability on the Pampa Model. Theor Exp Chem 58, 29–33 (2022). https://doi.org/10.1007/s11237-022-09718-5

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  • DOI: https://doi.org/10.1007/s11237-022-09718-5

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