Predicting Blood–Brain Barrier Permeation of Erlotinib and JCN037 by Molecular Simulation
Author:
Funder
National Natural Science Foundation of China
Publisher
Springer Science and Business Media LLC
Subject
Cell Biology,Physiology,Biophysics
Link
https://link.springer.com/content/pdf/10.1007/s00232-022-00274-6.pdf
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3. Broniscer A, Panetta JC, O’Shaughnessy M, Fraga C, Bai F, Krasin MJ, Gajjar A, Stewart CF (2007) Plasma and cerebrospinal fluid pharmacokinetics of erlotinib and its active metabolite OSI-420. Clin Cancer Res 13:1511–1515. https://doi.org/10.1158/1078-0432.CCR-06-2372
4. Carpenter TS, Kirshner DA, Lau EY, Wong SE, Nilmeier JP, Lightstone FC (2014) A method to predict blood-brain barrier permeability of drug-like compounds using molecular dynamics simulations. Biophys J 107:630–641. https://doi.org/10.1016/j.bpj.2014.06.024
5. Cavallo G, Metrangolo P, Milani R, Pilati T, Priimagi A, Resnati G, Terraneo G (2016) The halogen bond. Chem Rev 116(4):2478–2601. https://doi.org/10.1021/acs.chemrev.5b00484
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