Atomistic Model of Solute Transport across the Blood-Brain Barrier.

ABSTRACT: The blood-brain barrier remains a major roadblock to the delivery of drugs to the brain. While in vitro and in vivo measurements of permeability are widely used to predict brain penetration, very little is known about the mechanisms of passive transport. Detailed insight into interactions between solutes and cell membranes could provide new insight into drug design and screening. Here, we perform unbiased atomistic MD simulations to visualize translocation of a library of 24 solutes across a lipid bilayer representative of brain microvascular endothelial cells. A temperature bias is used to achieve steady state of all solutes, including those with low permeability. Based on free-energy surface profiles, we show that the solutes can be classified into three groups that describ

SUBMITTER: Jorgensen C 

PROVIDER: S-EPMC8757349 | biostudies-literature | 2022 Jan

REPOSITORIES: biostudies-literature