Ontology highlight
ABSTRACT:
SUBMITTER: Conrad J
PROVIDER: S-EPMC11017244 | biostudies-literature | 2024 Apr
REPOSITORIES: biostudies-literature
Conrad Jay J Paras Nick A NA Vaz Roy J RJ
Journal of medicinal chemistry 20240327 7
The blood-brain barrier (BBB) poses a significant obstacle in developing therapeutics for neurodegenerative diseases and central nervous system (CNS) disorders. P-glycoprotein (P-gp), a multidrug resistance protein, is a critical gatekeeper in the BBB and plays a role in cancer chemoresistance. This paper uses cryo-EM P-gp structures as starting points with an induced fit docking (IFD) model to evaluate 19 pairs of compounds with known P-gp efflux data. The study reveals significant differences ...[more]