Development of an <i>In Silico</i> Prediction Model for P-glycoprotein Efflux Potential in Brain Capillary Endothelial Cells toward the Prediction of Brain Penetration
Reiko Watanabe, Tsuyoshi Esaki, Rikiya Ohashi, Masataka Kuroda, Hitoshi Kawashima, Hiroshi Komura, Yayoi Natsume‐Kitatani, Kenji Mizuguchi
Abstract
) of P-gp substrates. We validated the proposed prediction system using newly acquired experimental brain penetration data of 28 P-gp substrates. Our system improved the predictive accuracy of brain penetration of drugs using only chemical structure information compared with that of previous studies.
Topics & Concepts
In silicoP-glycoproteinEffluxChemistryBlood–brain barrierPenetration (warfare)TransporterPharmacokineticsPharmacologyCentral nervous systemNeuroscienceBiochemistryBiologyMultiple drug resistanceEngineeringGeneOperations researchAntibioticsDrug Transport and Resistance MechanismsNanoparticle-Based Drug DeliveryProtein Interaction Studies and Fluorescence Analysis