Modelling the blood–brain barrier
The blood–brain barrier (BBB) is a highly selective border that blocks access to the brain for pathogens and toxins. Although it helps maintain brain homeostasis, it also prevents certain medications for CNS disorders from reaching the brain. The EU-funded HumBrain project will build a model of the P-glycoprotein transporter which is located in the BBB endothelial cell membranes and effluxes drugs out of the brain. Through simulation of the molecular dynamics of this transporter with various substrates and inhibitors, scientists hope to understand the mechanism underlying BBB selectivity. Apart from providing fundamental knowledge, the project's results will pave the way for the design of the next generation of CNS modulators.