Abstract
Nanomedicine employs molecular materials for prevention and treatment of disease. Recently, smart nanoparticle (NP)-based drug delivery systems were developed for the advanced transport of drug molecules. Rationally engineered organic and inorganic NP platforms hold the promise of improving drug targeting, solubility, prolonged circulation, and tissue penetration. However, despite great progress in the synthesis of NP building blocks, more interdisciplinary research is needed to understand their self-assembly and optimize their performance as smart nanocarriers. Multi-scale modeling and simulations provide a valuable ally to experiment by mapping the potential energy landscape of self-assembly, translocation, and delivery of smart drug-loaded NPs. Here, we highlight key recent advances to illustrate the concepts, methods, and applications of smart polymer-based NP drug delivery. We summarize the key design principles emerging for advanced multifunctional polymer topologies, illustrating how the unusual architecture and chemistry of dendritic polymers, self-assembling polyelectrolytes and cyclic polymers can provide exceptional drug delivery platforms. We provide a roadmap outlining the opportunities and challenges for the effective use of predictive multiscale molecular modeling techniques to accelerate the development of smart polymer-based drug delivery systems.
Highlights
The efficacy of Active Pharmaceutical Ingredients (API) is often hampered by low aqueous solubility and short residence times in the body [1]
Given this ability to make stable, specific complexes between PEs and naturally charged macromolecules such as proteins, one potential application would be the design of platforms for antibody drug delivery systems that protect against damage during different administration methods
Cyclic polymer-based challenging to synthesise and purify show on the morphologies of thestructures complexesare with varying drug hydrophobicity andbut different good potential as drug due to their special architecture responPE–drug valence ratios.nanocarriers
Summary
The efficacy of Active Pharmaceutical Ingredients (API) is often hampered by low aqueous solubility and short residence times in the body [1]. One promising approach to improve the physicochemical properties of APIs is to engineer smart nanoparticle (NP)-based drug delivery systems [5,6,7]. NPs drug delivery systems as compared to the conventional ones is having controllable pharmacokinetic parameters [8], it can be very difficult to predict a priori the material performance given the broad range and interdependence of the parameters. Are some of the most popular mesoscopic simulation techniques that have been applied to study the self-assembly of NPs from polymeric building blocks, providing valuable insights and design principles for the rational engineering of novel drug delivery systems [13].
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