Fast Estimation of the Blood–Brain Barrier Permeability by Pulling a Ligand through a Lipid Membrane
Nguyen Quoc Thai, Panagiotis E. Theodorakis, Mai Suan Li
Abstract
correlate remarkably well with logBB and logPS for a range of compounds and different membrane types and pulling speeds, independently of the choice of force field. Moreover, our results provide insight into the role of hydrogen bonds, the energetic barriers, and the forces exerted on the ligands during their pulling. Our method is computationally easy to implement and fast. Therefore, we anticipate that it could provide a reliable prescreening tool for estimating the relative permeability of the BBB to various substances.
Topics & Concepts
MembranePermeability (electromagnetism)Blood–brain barrierMembrane permeabilityChemistryBiological systemMolecular dynamicsBiophysicsRelative permeabilityComputer scienceNanotechnologyMaterials scienceComputational chemistryNeuroscienceBiologyBiochemistryCentral nervous systemPorosityOrganic chemistryDrug Transport and Resistance MechanismsLipid Membrane Structure and BehaviorProtein Interaction Studies and Fluorescence Analysis