Journal
ADVANCED DRUG DELIVERY REVIEWS
Volume 50, Issue -, Pages S41-S67Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/S0169-409X(01)00179-X
Keywords
carrier-mediated transport and efflux; saturable P450 metabolism; in silico simulation; drug absorption
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Recent advances in computational methods applied to the fields of drug delivery and biopharmaceutics will be reviewed with a focus on prediction of the impact of physiological and biochemical factors on simulation of gastrointestinal absorption and bioavailability. Our application of a gastrointestinal simulation for the prediction of oral drug absorption and bioavailability will be described. First, we collected literature data or we estimated biopharmaceutical properties by application of statistical methods to a set of 2D and 3D molecular descriptors. Second, we integrated the differential equations for an advanced compartmental absorption and transit (ACAT) model in order to determine the rate, extent, and approximate gastrointestinal location of drug liberation (for controlled release), dissolution, passive and carrier-mediated absorption, and saturable metabolism and efflux. We predict fraction absorbed, bioavailability, and CP vs. time profiles for common drugs and compare those estimates to literature data. We illustrate the simulated impact of physiological and biochemical processes on oral drug bioavailability. (C) 2001 Elsevier Science BY. All rights reserved.
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