Theoretical Studies for Dendrimer-Based Drug Delivery

Title:Theoretical Studies for Dendrimer-Based Drug Delivery

Volume: 23 Issue: 21

Author(s): Martiniano Bello*, Jonathan Fragoso-Vázquez and José Correa-Basurto*

Affiliation:

• Laboratorio de Modelado Molecular y Bioinformática de la Escuela Superior de Medicina, Instituto Politécnico Nacional, México, Plan de San Luis Y Diaz Mirón S/N, Col. Casco de Santo Tomas, Ciudad de México, CP: 11340,Mexico

• Laboratorio de Modelado Molecular y Bioinformática de la Escuela Superior de Medicina, Instituto Politécnico Nacional, México, Plan de San Luis Y Diaz Mirón S/N, Col. Casco de Santo Tomas, Ciudad de México, CP: 11340,Mexico

Keywords: Dendrimers, molecular dynamics, molecular docking, dendrimer-drug interaction, biomaterials, molecular recognition, nanocarriers.

Abstract: Background: Numerous theoretical studies have been performed to iteratively optimize the physicochemical properties such as dendrimer size and surface constituents in solution, as well as their molecular recognition properties for drugs, lipid membranes, nucleic acids and proteins, etc. Molecular modeling approaches such as docking and molecular dynamic (MD) simulations have supported experimental efforts by providing important insights into the structural properties of dendrimers in solution and possible binding properties of drugs at the atomic level.

Method: We review the utilization of molecular modelling tools to obtain insight into the study and design of dendrimers, with particular importance placed on the improvement of binding properties of dendrimers for their use as drug nanocarriers and to increase the water solubility properties and drug delivery.

Results: The modeling studies discussed in this review have provided substantial insight into the physicochemical properties of dendrimers in solution, including solvent pH and counterion distribution, at the atomic level, as well as the elucidation of some of the key interactions in solution of unmodified and modified dendrimers with some drugs of pharmaceutics interest and biological systems such as nucleic acids, proteins and lipid membranes.

Conclusion: the described studies illustrate that whether simulations will be run at the all-atom or coarse-grained level, physicochemical conditions such as the type of force field, the treatment of electrostatics effects, counterion distribution, protonation state of dendrimers, and dendrimer concentrations which have been probed to play a crucial role in the structural behavior and binding properties must be prudently incorporated in the simulations.

Cite this article as:

Bello Martiniano*, Fragoso-Vázquez Jonathan and Correa-Basurto José*, Theoretical Studies for Dendrimer-Based Drug Delivery, Current Pharmaceutical Design 2017; 23 (21) . https://dx.doi.org/10.2174/1381612823666170228142429

DOI https://dx.doi.org/10.2174/1381612823666170228142429	Print ISSN 1381-6128
Publisher Name Bentham Science Publisher	Online ISSN 1873-4286