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Model of Drug-Loaded Fluorocarbon-Based Micelles Studied by Electron-Spin Induced ^(19)F Relaxation NMR and Molecular Dynamics Simulation

Mathias, Errol V. and Liu, Xiangli and Franco, Osmundo and Khan, Imran and Ba, Yong and Kornfield, Julia A. (2008) Model of Drug-Loaded Fluorocarbon-Based Micelles Studied by Electron-Spin Induced ^(19)F Relaxation NMR and Molecular Dynamics Simulation. Langmuir, 24 (3). pp. 692-700. ISSN 0743-7463. doi:10.1021/la701833w.

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R_f-IPDU-PEGs belong to a class of fluoroalkyl-ended poly(ethylene glycol) polymers (R_f-PEGs), where the IPDU (isophorone diurethane) functions as a linker to connect each end of the PEG chain to a fluoroalkyl group. The R_f-IPDU-PEGs form hydrogels in water with favorable sol−gel coexistence properties. Thus, they are promising for use as drug delivery agents. In this study, we introduce an electron-spin induced ^(19)F relaxation NMR technique to probe the location and drug-loading capacity for an electron-spin labeled hydrophobic drug, CT (chlorambucil-tempol adduct), enclosed in the R_f-IPDU-PEG micelle. With the assistance of molecular dynamics simulations, a clear idea regarding the structures of the R_f-IPDU-PEG micelle and its CT-loaded micelle was revealed. The significance of this research lies in the finding that the hydrophobic drug molecules were loaded within the intermediate IPDU shells of the R_f-IPDU-PEG micelles. The molecular structures of IPDU and that of CT are favorably comparable. Consequently, it appears that this study opens a window to modify the linker between the R_f group and the PEG chain for achieving customized structure-based drug-loading capabilities for these hydrogels, while the advantage of the strong affinity among the R_f groups to hold individual micelles together and to interconnect the micellar network is still retained in hopes of maintaining the sol−gel coexistence of the R_f-PEGs.

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Kornfield, Julia A.0000-0001-6746-8634
Additional Information:© 2008 American Chemical Society. Received June 21, 2007. In Final Form: October 4, 2007. Publication Date (Web): December 1, 2007. This research was supported by NSF Grant 0351848 and NSF Grant 0619147 for a NMR facility upgrade at CSULA.
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Issue or Number:3
Record Number:CaltechAUTHORS:20170426-134750006
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Official Citation:Model of Drug-Loaded Fluorocarbon-Based Micelles Studied by Electron-Spin Induced 19F Relaxation NMR and Molecular Dynamics Simulation Errol V. Mathias, Xiangli Liu, Osmundo Franco, Imran Khan, Yong Ba, and Julia A. Kornfield Langmuir 2008 24 (3), 692-700 DOI: 10.1021/la701833w
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:76955
Deposited By: Tony Diaz
Deposited On:26 Apr 2017 21:04
Last Modified:15 Nov 2021 17:04

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