Computational model for predicting chemical substituent effects on passive drug permeability across parallel artificial membranes.

ABSTRACT: Drug permeability is often a limiting step in drug action, requiring chemical optimization of a drug candidate to improve this property. Such optimization is typically performed in the context of a congeneric series, where substituents are varied to optimize the target property. Motivated by this need the present work examines the influence of chemical substituents on passive permeability (log P pass) across parallel artificial membranes (PAMPA) undertaken for three congeneric series of compounds; benzoic acids, pyridines and quinolines. PAMPA showed pyridine and quinoline to have high permeability and chemical substituents to typically reduce the permeability. On the contrary, benzoic acid showed poor permeability and chemical substituents typically increased the permeability. To quantita

SUBMITTER: Acharya C 

PROVIDER: S-EPMC2891763 | biostudies-literature | 2008 Sep-Oct

REPOSITORIES: biostudies-literature