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Molecular Modeling to Study Dendrimers for Biomedical Applications

1
Research Institute for Medicines (iMed.ULisboa), Faculty of Pharmacy, Universidade de Lisboa, Av. Professor Gama Pinto, Lisbon 1649-003, Portugal
2
Department of Pharmaceutics, The School of Pharmacy, University of London, 29/39 Brunswick Square, London WC1N 1AX, UK
3
Department of Pharmacy, University of Hertfordshire, College Lane, Hatfield AL10 9AB, UK
*
Authors to whom correspondence should be addressed.
Molecules 2014, 19(12), 20424-20467; https://doi.org/10.3390/molecules191220424
Received: 2 October 2014 / Revised: 12 November 2014 / Accepted: 17 November 2014 / Published: 8 December 2014
(This article belongs to the Special Issue Dendrimers in Medicine and Biotechnology)
Molecular modeling techniques provide a powerful tool to study the properties of molecules and their interactions at the molecular level. The use of computational techniques to predict interaction patterns and molecular properties can inform the design of drug delivery systems and therapeutic agents. Dendrimers are hyperbranched macromolecular structures that comprise repetitive building blocks and have defined architecture and functionality. Their unique structural features can be exploited to design novel carriers for both therapeutic and diagnostic agents. Many studies have been performed to iteratively optimise the properties of dendrimers in solution as well as their interaction with drugs, nucleic acids, proteins and lipid membranes. Key features including dendrimer size and surface have been revealed that can be modified to increase their performance as drug carriers. Computational studies have supported experimental work by providing valuable insights about dendrimer structure and possible molecular interactions at the molecular level. The progress in computational simulation techniques and models provides a basis to improve our ability to better predict and understand the biological activities and interactions of dendrimers. This review will focus on the use of molecular modeling tools for the study and design of dendrimers, with particular emphasis on the efforts that have been made to improve the efficacy of this class of molecules in biomedical applications. View Full-Text
Keywords: dendrimers; molecular dynamics; molecular docking; biological interactions; drug encapsulation; dendrimer-drug interaction; biomaterials; hyperbranched polymer design; molecular recognition; nanomedicine dendrimers; molecular dynamics; molecular docking; biological interactions; drug encapsulation; dendrimer-drug interaction; biomaterials; hyperbranched polymer design; molecular recognition; nanomedicine
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Martinho, N.; Florindo, H.; Silva, L.; Brocchini, S.; Zloh, M.; Barata, T. Molecular Modeling to Study Dendrimers for Biomedical Applications. Molecules 2014, 19, 20424-20467.

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