In silico assessment of neuromuscular blocking agents and fluoroquinolones as ligands of the Mas-related G protein-coupled receptor X2.

ABSTRACT:

Background

Neuromuscular blocking agents (NMBAs) may trigger severe perioperative hypersensitivity reactions. A recently proposed mechanism involves off-target activity of NMBAs. They are thought to directly activate the Mas-related G protein-coupled receptor X2 (MRGPRX2), leading to mast cell degranulation and drug-induced hypersensitivity reactions. This study investigated which NMBAs exert this effect, whether in silico findings are consistent with cell-based experiments, and how the affinity of NMBAs for MRGPRX2 compares with that of fluoroquinolones, known MRGPRX2 agonists. We also sought to predict MRGPRX2 binding-site mutations that might enhance interactions with these drugs.

Methods

Molecular docking, molecular dynamics (MD) simulations, and molecular mechanics Pois

SUBMITTER: Rybka H 

PROVIDER: S-EPMC12795889 | biostudies-literature | 2026 Feb

REPOSITORIES: biostudies-literature