Next Article in Journal
Proton Adsorption Selectivity of Zeolites in Aqueous Media: Effect of Si/Al Ratio of Zeolites
Next Article in Special Issue
Investigation of Dendriplexes by Ion Mobility-Mass Spectrometry
Previous Article in Journal
Alkaloids from Marine Invertebrates as Important Leads for Anticancer Drugs Discovery and Development
Previous Article in Special Issue
Optimized Solid Phase-Assisted Synthesis of Dendrons Applicable as Scaffolds for Radiolabeled Bioactive Multivalent Compounds Intended for Molecular Imaging
Article Menu

Export Article

Open AccessReview
Molecules 2014, 19(12), 20424-20467; doi:10.3390/molecules191220424

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.
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)
View Full-Text   |   Download PDF [10286 KB, uploaded 8 December 2014]   |  

Abstract

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
Figures

Figure 1

This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

Scifeed alert for new publications

Never miss any articles matching your research from any publisher
  • Get alerts for new papers matching your research
  • Find out the new papers from selected authors
  • Updated daily for 49'000+ journals and 6000+ publishers
  • Define your Scifeed now

SciFeed Share & Cite This Article

MDPI and ACS Style

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.

Show more citation formats Show less citations formats

Related Articles

Article Metrics

Article Access Statistics

1

Comments

[Return to top]

Molecules EISSN 1420-3049 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top