Focus on The Development of Computer-Aided Nanomedicine Design

Abstract

Background Nanomedicines, mainly nanoparticle-based drug products, are emerging as novel medical applications of nanotechnology [1]. The various types of targeted and nontargeted nanomedicines that have been developed are polymeric nanoparticles, polymeric micelles, solid lipid nanoparticles, liposomes, dendrimers, nanogels and carbon nanotubes [1–3]. There are many definitions available for the nanoparticles present in nanomedicines. For pharmaceutical applications: “nanoparticles are colloidal particles ranging in size from 10 to 1000 nm (1 μm), they consist of macromolecular materials in which the active principle (drug and/or diagnostic material) is dissolved, entrapped, encapsulated and/or to which the active principle is adsorbed or conjugated” [2–5]. Excluding the effects of the drug encapsulated in the nanomedicine, the structure and properties of the nanomedicine itself play a significant role in the in vivo effects. In some cases, these effects of the drug are influenced by the structure and properties of nanomedicines. Therefore, researchers are focusing on the development of computer-aided nanomedicine design (CAND) to predict the structure and properties of nanomedicines in biological responses. The development of molecular descriptors (e.g., structural parameters that determine the biological activity of a nanomedicine) for nanomedicines and their feedback from toxicological and pharmacological studies will lead to the design of newer nanomedicines for therapeutic use. Recently, some work has supported the development of CAND (e.g., nano-quantitative structure–activity relationship [QSAR], docking techniques) [6]. The applications of CAND will describe the interaction between nanomedicines and biological interfaces. Nano-QSAR