ERA

Download the full-sized PDF of Design of Macromolecular Anti-cancer Drug Delivery Systems using Molecular Dynamics SimulationDownload the full-sized PDF

Analytics

Share

Permanent link (DOI): https://doi.org/10.7939/R33X83X7V

Download

Export to: EndNote  |  Zotero  |  Mendeley

Communities

This file is in the following communities:

Graduate Studies and Research, Faculty of

Collections

This file is in the following collections:

Theses and Dissertations

Design of Macromolecular Anti-cancer Drug Delivery Systems using Molecular Dynamics Simulation Open Access

Descriptions

Other title
Subject/Keyword
Polymer micelle
Block copolymer
Drug Delivery
Anti-cancer Drugs
Molecular Dynamics
Self-Diffusion
Type of item
Thesis
Degree grantor
University of Alberta
Author or creator
Razavilar, Negin
Supervisor and department
Choi, Phillip (Chemical and Materials Engineering)
Jamali, Fakhreddin (Pharmacy)
Examining committee member and department
Yeung, Tony (Chemical and Materials Engineering)
Sauvageau, Dominic (Chemical and Materials Engineering)
Amsden, Brian (Chemical Engineering Queens University)
Department
Department of Chemical and Materials Engineering
Specialization
Chemical Engineering
Date accepted
2015-07-09T14:35:02Z
Graduation date
2015-11
Degree
Doctor of Philosophy
Degree level
Doctoral
Abstract
In recent years, the application of self-associating block copolymer based drug delivery systems has attracted increasing attention as nano-sized carriers for the encapsulation and the controlled delivery of water insoluble drugs. Most of the drug formulations are based on the “trial and error” method with no specific library of polymer and drug combination. This is simply because in the context of drug formulation and drug delivery from polymeric micelles, many factors are necessary to study such as drug-polymer intermolecular interactions, release kinetics, polymer compatibility with human cells, etc. Computer simulation that can help design such polymeric drug delivery systems will enable researchers to make educated decisions on choosing a particular polymeric carrier for a given drug, avoiding time consuming and expensive trial and error based formulation experiments. In the present thesis, we reported the use of molecular dynamics (MD) simulation to calculate the self-diffusion coefficients of a hydrophobic drug molecule in a series of micelle-forming PEO-b-PCL block copolymers with different structures and PCL block lengths in the presence of water molecules. MD analysis techniques like velocity auto-correlation functions, and squared displacement values along x, y and z axis provided useful atomistic details to understand the molecular origin of the diffusivity observed for drug molecules. Based on the evidence of reported work, intermolecular specific interactions between drug and different blocks of block copolymers all play important roles in the self-diffusion of drug molecule (CuB) in block copolymers. Additionally, water concentration, polymer swelling and wriggling motion of polymer chains affect the diffusivity of water molecules. The computed radius of gyration (Rg) of the PCL block confirmed that the PCL block tends to exhibit a higher degree of swelling than the PEO block. The understanding of relative contributions of the inter molecular interactions between drug and polymer can help us to customize the performance of drug carriers by engineering the structure of block copolymers to achieve a desired drug self-diffusion.
Language
English
DOI
doi:10.7939/R33X83X7V
Rights
Permission is hereby granted to the University of Alberta Libraries to reproduce single copies of this thesis and to lend or sell such copies for private, scholarly or scientific research purposes only. The author reserves all other publication and other rights in association with the copyright in the thesis and, except as herein before provided, neither the thesis nor any substantial portion thereof may be printed or otherwise reproduced in any material form whatsoever without the author's prior written permission.
Citation for previous publication

File Details

Date Uploaded
Date Modified
2015-07-09T20:35:04.289+00:00
Audit Status
Audits have not yet been run on this file.
Characterization
File format: pdf (PDF/A)
Mime type: application/pdf
File size: 3103450
Last modified: 2016:06:24 17:28:27-06:00
Filename: Razavilar_Negin_201507_PhD.pdf
Original checksum: 3e9fac92f1f9a4e045d8d12e4edc42b8
Activity of users you follow
User Activity Date