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Ligand and structure-based modeling of passive diffusion through the blood-brain barrier

dc.contributor.authorVilar S.
dc.contributor.authorSobarzo-Sánchez E.
dc.contributor.authorSantana L.
dc.contributor.authorUriarte E.
dc.date.accessioned2020-09-02T22:30:04Z
dc.date.available2020-09-02T22:30:04Z
dc.date.issued2018
dc.identifier10.2174/0929867324666171106163742
dc.identifier.citation25, 9, 1073-1089
dc.identifier.issn09298673
dc.identifier.urihttps://hdl.handle.net/20.500.12728/6567
dc.descriptionBackground: Blood-brain barrier transport is an important process to be considered in drug candidates. The blood-brain barrier protects the brain from toxicological agents and, therefore, also establishes a restrictive mechanism for the delivery of drugs into the brain. Although there are different and complex mechanisms implicated in drug transport, in this review we focused on the prediction of passive diffusion through the blood-brain barrier. Methods: We elaborated on ligand-based and structure-based models that have been described to predict the blood-brain barrier permeability. Results: Multiple 2D and 3D QSPR/QSAR models and integrative approaches have been published to establish quantitative and qualitative relationships with the blood-brain barrier permeability. We explained different types of descriptors that correlate with passive diffusion along with data analysis methods. Moreover, we discussed the applicability of other types of molecular structure-based simulations, such as molecular dynamics, and their implications in the prediction of passive diffusion. Challenges and limitations of experimental measurements of permeability and in silico predictive methods were also described. Conclusion: Improvements in the prediction of blood-brain barrier permeability from different types of in silico models are crucial to optimize the process of Central Nervous System drug discovery and development. © 2018 Bentham Science Publishers.
dc.language.isoen
dc.publisherBentham Science Publishers B.V.
dc.subjectBlood-brain barrier
dc.subjectCentral nervous system
dc.subjectMechanism
dc.subjectMolecular descriptors
dc.subjectMolecular dynamics
dc.subjectQSAR
dc.subjectligand
dc.subjectcentral nervous system agents
dc.subjectligand
dc.subjectblood brain barrier
dc.subjectchemical structure
dc.subjectcomputer model
dc.subjectdiffusion
dc.subjectdrug mechanism
dc.subjectdrug penetration
dc.subjecthigh throughput screening
dc.subjecthydrogen bond
dc.subjectlipophilicity
dc.subjectmolecular dynamics
dc.subjectmolecular weight
dc.subjectpassive diffusion
dc.subjectprediction
dc.subjectquantitative structure activity relation
dc.subjectquantitative structure property relation
dc.subjectReview
dc.subjectstereochemistry
dc.subjectbiological model
dc.subjectblood brain barrier
dc.subjectbrain
dc.subjectchemistry
dc.subjecthuman
dc.subjectmetabolism
dc.subjectstructure activity relation
dc.subjecttransport at the cellular level
dc.subjectBiological Transport
dc.subjectBlood-Brain Barrier
dc.subjectBrain
dc.subjectCentral Nervous System Agents
dc.subjectHumans
dc.subjectLigands
dc.subjectModels, Biological
dc.subjectStructure-Activity Relationship
dc.titleLigand and structure-based modeling of passive diffusion through the blood-brain barrier
dc.typeReview


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