Molecular Dynamics Study of the Structure, Flexibility, and Hydrophilicity of PETIM Dendrimers

A Comparison with PAMAM Dendrimers

Subbarao Kanchi, Suresh Gorle, U. Deva Priyakumar, K. G. Ayappa, Prabal K. Maiti

Research output: Contribution to journalArticle

14 Citations (Scopus)

Abstract

A new class of dendrimers, the poly(propyl ether imine) (PETIM) dendrimer, has been shown to be a novel hyperbranched polymer having potential applications as a drug delivery vehicle. Structure and dynamics of the amine terminated PETIM dendrimer and their changes with respect to the dendrimer generation are poorly understood. Since most drugs are hydrophobic in nature, the extent of hydrophobicity of the dendrimer core is related to its drug encapsulation and retention efficacy. In this study, we carry out fully atomistic molecular dynamics (MD) simulations to characterize the structure of PETIM (G2-G6) dendrimers in salt solution as a function of dendrimer generation at different protonation levels. Structural properties such as radius of gyration (Rg), radial density distribution, aspect ratio, and asphericity are calculated. In order to assess the hydrophilicity of the dendrimer, we compute the number of bound water molecules in the interior of dendrimer as well as the number of dendrimer-water hydrogen bonds. We conclude that PETIM dendrimers have relatively greater hydrophobicity and flexibility when compared with their extensively investigated PAMAM counterparts. Hence PETIM dendrimers are expected to have stronger interactions with lipid membranes as well as improved drug encapsulation and retention properties when compared with PAMAM dendrimers. We compute the root-mean-square fluctuation of dendrimers as well as their entropy to quantify the flexibility of the dendrimer. Finally we note that structural and solvation properties computed using force field parameters derived based on the CHARMM general purpose force field were in good quantitative agreement with those obtained using the generalized Amber force field (GAFF).

Original languageEnglish (US)
Pages (from-to)12990-13001
Number of pages12
JournalJournal of Physical Chemistry B
Volume119
Issue number41
DOIs
StatePublished - Oct 15 2015
Externally publishedYes

Fingerprint

Dendrimers
Imines
dendrimers
Hydrophilicity
Molecular Dynamics Simulation
Hydrophobic and Hydrophilic Interactions
imines
Molecular dynamics
Ethers
ethers
flexibility
molecular dynamics
drugs
field theory (physics)
Hydrophobicity
propyl ether
PAMAM Starburst
Encapsulation
Pharmaceutical Preparations
hydrophobicity

ASJC Scopus subject areas

  • Surfaces, Coatings and Films
  • Physical and Theoretical Chemistry
  • Materials Chemistry

Cite this

Molecular Dynamics Study of the Structure, Flexibility, and Hydrophilicity of PETIM Dendrimers : A Comparison with PAMAM Dendrimers. / Kanchi, Subbarao; Gorle, Suresh; Priyakumar, U. Deva; Ayappa, K. G.; Maiti, Prabal K.

In: Journal of Physical Chemistry B, Vol. 119, No. 41, 15.10.2015, p. 12990-13001.

Research output: Contribution to journalArticle

Kanchi, Subbarao ; Gorle, Suresh ; Priyakumar, U. Deva ; Ayappa, K. G. ; Maiti, Prabal K. / Molecular Dynamics Study of the Structure, Flexibility, and Hydrophilicity of PETIM Dendrimers : A Comparison with PAMAM Dendrimers. In: Journal of Physical Chemistry B. 2015 ; Vol. 119, No. 41. pp. 12990-13001.
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