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Design of macromolecular drug delivery systems using molecular dynamics simulation Open Access


Other title
Hydrophobic drugs
Block copolymer
Molecular dynamics simulation
Interaction parameter
Type of item
Degree grantor
University of Alberta
Author or creator
Patel, Sarthakkumar
Supervisor and department
Choi, Phillip (Chemical and Materials Engineering)
Lavasanifar, Afsaneh (Faculty of Pharmacy and Pharmaceutical Sciences)
Examining committee member and department
Choi, Phillip (Chemical and Materials Engineering)
Lavasanifar, Afsaneh (Faculty of Pharmacy and Pharmaceutical Sciences)
Uludag, Hasan (Chemical and Materials Engineering)
Allen, Christine (Leslie Dan Faculty of Pharmacy, University of Toronto, Canada)
Elias, Anastasia (Chemical and Materials Engineering)
Department of Chemical and Materials Engineering

Date accepted
Graduation date
Doctor of Philosophy
Degree level
In recent years, the use of self-associating block copolymer based drug delivery systems have attracted increasing attention as nanoscopic carriers for the encapsulation and the controlled delivery of water insoluble drugs. Currently, most of the drug formulations proceed by “trial and error” method with no distinct method to predict the right combination of block copolymers and drugs to give all the desired functional properties. This is simply because such drug delivery systems involve complex intermolecular interactions and geometric fitting of molecules of different shapes. So, in the context of block copolymer design process, quantification and prediction of the interactions between potential block copolymers and the target drug are of great importance. Computer simulations that can predict the level and type of interactions encountered in drug/block copolymer pairs 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 predict the solubility of sets of hydrophobic drug molecules having different spatial distribution of hydrogen bond forming moieties in a series of micelle-forming PEO-b-PCL block copolymers with and without functionalized PCL blocks. The solubility predictions based on the MD results were then compared with those obtained from the solubility experiments and those obtained by the commonly used group contribution method (GCM). MD analysis techniques like radial distribution functions provided useful atomistic details to understand the molecular origin of miscibility and/or immiscibility observed between drugs and di-block copolymers. Based on the evidence of reported work, intermolecular specific interactions, intra-molecular interactions, local molecular packing, and stereochemistry of the hydrophobic block all play important roles in inducing miscibility between drugs and block copolymers. Additionally, not only the architecture of block copolymers but also the molecular characteristics of drug molecules, e.g., spatial distributions of hydrogen bond donors and acceptors on their molecules can affect the miscibility characteristics of binary mixtures. Depending on the groups present on drugs and block copolymers, any of the above factors can play vital role in the process of favouring encapsulation. The understanding of relative contributions of these interactions can help us to customize the performance of drug carriers by engineering the structure of block copolymers.
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. Where the thesis is converted to, or otherwise made available in digital form, the University of Alberta will advise potential users of the thesis of these terms. 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.
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