Effects of cholesterol on chlorzoxazone translocation across POPC bilayer

Cholesterol plays a crucial role in modulating the physicochemical properties of membranes, thus influencing membrane transport drugs. In this paper, effects caused by cholesterol on chlorzoxazone (CZX), centrally acting muscle relaxant drug, were probed through molecular dynamics simulations. POPC was selected as model lipid, and three different concentrations (0%, 20%, 50% CHOL) considered. The outcomes reveal that area per lipid decreases order parameter increases with enhanced concentration CHOL. CZX prefers to localize at interface between headgroup region hydrophobic tail POPC, main energy barrier occurs region. impact CHOL free profile is correlated concentration: low facilitates permeation, while high hinders permeation. Our findings coincide experimental results, enhancing mechanism understanding how drug molecules are transported membranes presence