Computer modeling of blood brain barrier permeability of physiologically active compounds | Zendy

Oleg A. Raevsky | Zendy; С. Л. Солодова | Zendy; Alexey A. Lagunin | Zendy; Vladimir Poroikov | Zendy

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Computer modeling of blood brain barrier permeability of physiologically active compounds

Author(s) -

Oleg A. Raevsky,

С. Л. Солодова,

Alexey A. Lagunin,

Vladimir Poroikov

Publication year - 2014

Publication title -

biomeditsinskaya khimiya

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.192

H-Index - 15

eISSN - 2310-6972

pISSN - 2310-6905

DOI - 10.18097/pbmc20146002161

Subject(s) - blood–brain barrier , chemistry , quantitative structure–activity relationship , permeability (electromagnetism) , stereochemistry , neuroscience , biochemistry , psychology , central nervous system , membrane

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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