Computational approaches to the rational design of nanoemulsions, polymeric micelles, and dendrimers for drug delivery.

Nanoparticles are promising drug delivery systems whose selection and optimization can be gainfully conducted by theoretical methods. This review is targeted to experimentalists who are interested in enhancing their time and cost efficiency through the incorporation of theoretical approaches. This review thus begins with a brief overview of theoretical approaches available to the development of contemporary drug delivery systems. Approaches include solubility parameters, Flory-Huggins theory, analytical predictions of partition coefficients, and molecular simulations. These methods are then compared as they relate to the optimization of drug-material pairs using important performance-related parameters including the size of the delivery particles, their surface properties, and the compatibility of the materials with the drug to be sequestered. Next, this review explores contemporary efforts to optimize a selection of existing nanoparticle platforms, including nanoemulsions, linear and star-shaped block co-polymer micelles, and dendrimers. The review concludes with an outlook on the challenges remaining in the successful application of these theoretical methods to the development of new drug formulations. FROM THE CLINICAL EDITOR: This paper is a comprehensive review of the many approaches available to assist the optimization of nanoparticle drug delivery vehicles, including a detailed discussion of methodological applicability, a survey of contemporary efforts to optimize a selection of frequently used nanoparticle subtypes. 2012 Elsevier Inc. All rights reserved.