Cell-based multiscale computational modeling of small molecule absorption and retention in the lungs.

ABSTRACT:

Purpose

For optimizing the local, pulmonary targeting of inhaled medications, it is important to analyze the relationship between the physicochemical properties of small molecules and their absorption, retention and distribution in the various cell types of the airways and alveoli.

Methods

A computational, multiscale, cell-based model was constructed to facilitate analysis of pulmonary drug transport and distribution. The relationship between the physicochemical properties and pharmacokinetic profile of monobasic molecules was explored. Experimental absorption data of compounds with diverse structures were used to validate this model. Simulations were performed to evaluate the effect of active transport and organelle sequestration on the absorption kinetics of compounds.

SUBMITTER: Yu JY 

PROVIDER: S-EPMC2907074 | biostudies-literature | 2010 Mar

REPOSITORIES: biostudies-literature