Multiscale Modeling of Drug–Polymer Nanoparticle Assembly Identifies Parameters Influencing Drug Encapsulation Efficiency | Zendy

Roderick C. I. MacKenzie | Zendy; JeanPaul Booth | Zendy; Cameron Alexander | Zendy; Martin C. Garnett | Zendy; Charles A. Laughton | Zendy

Open Access

Multiscale Modeling of Drug–Polymer Nanoparticle Assembly Identifies Parameters Influencing Drug Encapsulation Efficiency

Author(s) -

Roderick C. I. MacKenzie,

JeanPaul Booth,

Cameron Alexander,

Martin C. Garnett,

Charles A. Laughton

Publication year - 2015

Publication title -

journal of chemical theory and computation

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 2.001

H-Index - 185

eISSN - 1549-9626

pISSN - 1549-9618

DOI - 10.1021/ct501152a

Subject(s) - encapsulation (networking) , nanoparticle , drug , nanotechnology , computer science , materials science , pharmacology , medicine , computer security

Using a multiscale (dual resolution) approach combining an atomistic (GROMOS96) and coarse-grain (MARTINI) force field, we have been able to simulate the process of drug-polymer nanoparticle assembly by nanoprecipitation from mixed solvents. Here, we present the development and application of this method to the interaction of three poly(glycerol adipate) polymer variants with the anticancer drug dexamethasone phosphate. Differences in encapsulation efficiency and drug loading between the polymers are in agreement with the experimental trend. Reference atomistic simulations at key points along the predicted aggregation pathway support the accuracy of the much more computationally efficient multiscale methodology.

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