[Computer modeling of blood brain barrier permeability of physiologically active compounds].
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.
O A
OA
Raevskiĭ
S L
SL
Solodova
A A
AA
Lagunin
V V
VV
Poroĭkov
D000818:Animals; D001812:Blood-Brain Barrier / Q000378:metabolism* / Q000502:physiology*; D002199:Capillary Permeability; D002352:Carrier Proteins / Q000378:metabolism; D003198:Computer Simulation; D006801:Humans; D008954:Models, Biological; D004364:Pharmaceutical Preparations / Q000097:blood / Q000737:chemistry; D021281:Quantitative Structure-Activity Relationship
D002352:Carrier Proteins; D004364:Pharmaceutical Preparations
P-gp; QSAR; active transport; blood brain barrier; descriptors; passive diffusion; permeability