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The role of multiscale computational approaches for rational design of conventional and nanoparticle oral drug delivery systems

Authors Nahor Haddish-Berhane, Jenna L Rickus, Kamyar Haghighi

Published 15 October 2007 Volume 2007:2(3) Pages 315—331

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Nahor Haddish-Berhane1, Jenna L Rickus1,2,3, Kamyar Haghighi1

1Department of Agricultural and Biological Engineering, Purdue University, 2Weldon School of Biomedical Engineering, 3Physiological Sensing Facility at the Bindley Bioscience Center, West Lafayette, IN 47907, USA

Abstract: Multiscale computational modeling of drug delivery systems (DDS) is poised to provide predictive capabilities for the rational design of targeted drug delivery systems, including multi-functional nanoparticles. Realistic, mechanistic models can provide a framework for understanding the fundamental physico-chemical interactions between drug, delivery system, and patient. Multiscale computational modeling, however, is in its infancy even for conventional drug delivery. The wide range of emerging nanotechnology systems for targeted delivery further increases the need for reliable in silico predictions. This review will present existing computational approaches at different scales in the design of traditional oral drug delivery systems. Subsequently, a multiscale framework for integrating continuum, stochastic, and computational chemistry models will be proposed and a case study will be presented for conventional DDS. The extension of this framework to emerging nanotechnology delivery systems will be discussed along with future directions. While oral delivery is the focus of the review, the outlined computational approaches can be applied to other drug delivery systems as well.

Keywords: Oral drug delivery, multiscale, computational modeling, continuum, computational chemistry, stochastic

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