Structure-based prediction of drug distribution across the headgroup and core strata of a phospholipid bilayer using surrogate phases.

ABSTRACT: Solvation of drugs in the core (C) and headgroup (H) strata of phospholipid bilayers affects their physiological transport rates and accumulation. These characteristics, especially a complete drug distribution profile across the bilayer strata, are tedious to obtain experimentally, to the point that even simplified preferred locations are only available for a few dozen compounds. Recently, we showed that the partition coefficient (P) values in the system of hydrated diacetyl phosphatidylcholine (DAcPC) and n-hexadecane (C16), as surrogates of the H- and C-strata of the bilayer composed of the most abundant mammalian phospholipid, PC, agree well with the preferred bilayer location of compounds. High P values are typical for lipophiles accumulating in the core, and low P values are character

SUBMITTER: Natesan S 

PROVIDER: S-EPMC4186683 | biostudies-literature | 2014 Oct

REPOSITORIES: biostudies-literature