Elucidating doxycycline loading and release performance of imprinted hydrogels with different cross‑linker concentrations: a computational and experimental study

Simple item page
dc.contributor.authorDalgakiran, Dilek
dc.contributor.authorInan, Tugce
dc.contributor.authorGuner, Seniha
dc.contributor.authorKurkcuoglu, Ozge
dc.date.accessioned2022-03-03T17:44:12Z
dc.date.available2022-03-03T17:44:12Z
dc.date.issued2021-08-31
dc.description.abstractEffective non-covalent molecular imprinting on a polymer depends on the extent of non-bonded interactions between the template and other molecules before polymerization. Here, we first determine functional monomers that can yield a doxycycline-imprinted hydrogel based on the hydrogen bond interactions at the prepolymerization step, revealed by molecular dynamics (MD) simulations, molecular docking, and simulated annealing methods. Then, acrylic acid (AA)-based doxycycline (DOX) imprinted (MIP) and non-imprinted (NIP) hydrogels are synthesized in cross-linker ethylene glycol dimethacrylate (EGDMA) ratios of 1.0, 1.5, 2.0, and 3.0 mol%. Here, molecularly imprinted polymer with 3.0 mol% EGDMA has the highest imprinting factor (1.58) and best controlled drug release performance. At this point, full-atom MD simulations of DOX–AA solutions at different EGDMA concentrations reveal that AA and EGDMA compete to interact with DOX. However, at 3.0 mol% EGDMA, AA attains numerous stable hydrogen bond interactions with the drug. This study demonstrates that the concentration of the cross-linker and functional monomer can be adjusted to increase the success of imprinting, where the interplay between these two parameters can be successfully revealed by MD simulations.tr_TR
dc.identifier.citation2tr_TR
dc.identifier.urihttp://dspace.yalova.edu.tr/handle/1/289
dc.language.isoentr_TR
dc.publisherJournal of Polymer Researchtr_TR
dc.titleElucidating doxycycline loading and release performance of imprinted hydrogels with different cross‑linker concentrations: a computational and experimental studytr_TR
dc.typeArticletr_TR
Files
Original bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
Inan2021_Article_ElucidatingDoxycyclineLoadingA.pdf
Size:
3.3 MB
Format:
Adobe Portable Document Format
Description:
Download
License bundle
Now showing 1 - 1 of 1
No Thumbnail Available
Name:
license.txt
Size:
1.71 KB
Format:
Item-specific license agreed upon to submission
Description:
Download
Collections
Mühendislik Fakültesi