title: Theoretical Studies for Dendrimer-Based Drug Delivery.
abstract: 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.
  
  
  
  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.
  
  
  
  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.
  
  
  
  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.
authors.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.
authors.forename: Martiniano
authors.initials: M
authors.lastname: Bello
authors.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.
authors.forename: Jonathan
authors.initials: J
authors.lastname: Fragoso-Vázquez
authors.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.
authors.forename: José
authors.initials: J
authors.lastname: Correa-Basurto
mesh_terms: D050091:Dendrimers / Q000737:chemistry*; D016503:Drug Delivery Systems; D056004:Molecular Dynamics Simulation; D015394:Molecular Structure; D012995:Solubility; D014867:Water / Q000737:chemistry
chemical_list: D050091:Dendrimers; D014867:Water
keywords: Dendrimers; biomaterials; dendrimer-drug interaction; molecular docking; molecular dynamics; molecular recognition; nanocarriers.