Design of peptide-based PAC1 antagonists combining molecular dynamics simulations and a biologically relevant cell-based assay
Wenqin Xu, Abigail M Keith, Wenjuan Ye, Xin Yang Hu, Noel T Southall, Juan Marugán, Marc Ferrer, Mark J. Henderson, Patrick Michael Sexton, Giuseppe Deganutti, Lee E. Eiden
The paper designs peptide-based PAC1 antagonists using molecular dynamics simulations and a cell-based assay, finding that some proposed small molecule antagonists lack activity while confirming the efficacy of PACAP(6-38) and M65.
Biochemical Pharmacology · Sep 3, 2025Peer-reviewedPharmacology & Toxicology