This title appears in the Scientific Report :
2023
Please use the identifier:
http://dx.doi.org/10.1016/j.cej.2023.141631 in citations.
Please use the identifier: http://hdl.handle.net/2128/33950 in citations.
Loading and Co-Solvent-Triggered Release of Okanin, a C4 Plant Key Enzyme Inhibitor, into/from Functional Microgels
Loading and Co-Solvent-Triggered Release of Okanin, a C4 Plant Key Enzyme Inhibitor, into/from Functional Microgels
The constantly growing world population leads to increasing demands for food, which challenges modern agriculture manifold. Pests, such as weeds, require the application of agrochemicals to increase crop yield. Due to the environmental impact of these potentially hazardous chemicals, the demand for...
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Personal Name(s): | Dittrich, Jonas |
---|---|
Kolodzy, Fabian / Töpel, Alexander / Hofmann, Alexander / Groth, Georg / Pich, Andrij (Corresponding author) / Gohlke, Holger (Corresponding author) | |
Contributing Institute: |
Jülich Supercomputing Center; JSC John von Neumann - Institut für Computing; NIC Bioinformatik; IBG-4 |
Published in: | The chemical engineering journal, 460 (2023) S. 141631 |
Imprint: |
Amsterdam
Elsevier
2023
|
DOI: |
10.1016/j.cej.2023.141631 |
Document Type: |
Journal Article |
Research Program: |
Bioeconomy Science Center Forschergruppe Gohlke Biological and environmental resources for sustainable use Domain-Specific Simulation & Data Life Cycle Labs (SDLs) and Research Groups |
Link: |
Published on 2023-01-31. Available in OpenAccess from 2024-01-31. |
Publikationsportal JuSER |
Please use the identifier: http://hdl.handle.net/2128/33950 in citations.
The constantly growing world population leads to increasing demands for food, which challenges modern agriculture manifold. Pests, such as weeds, require the application of agrochemicals to increase crop yield. Due to the environmental impact of these potentially hazardous chemicals, the demand for more efficient formulations is increasing. Promising formulations consist of easily adaptable carriers from which controllable stimuli release the agrochemicals. Here, we investigated poly(N–vinylcaprolactam) (pVCL)-based microgels as a potential carrier for okanin, an inhibitor of the C4 plant key enzyme phosphoenolpyruvate carboxylase, by combining experiments, molecular simulations, and free energy computations. Dynamic light scattering, scanning transmission electron and atomic force microscopy revealed that pVCL microgels collapse and rigidify upon the loading of okanin. The simulations identified loosely adsorbed okanin and tightly bound okanin mediating inter-chain crosslinks. With increasing okanin concentration, stacking interactions of okanin occur with adsorbed and bound okanin. These findings can explain the experimentally observed collapse and the rigidification of the microgels. Based on the atomistic insights, two poly(N–vinylcaprolactam–co–glycidyl methacrylate) microgels were synthesized, for which a doubled loading capacity of okanin was found. Finally, we investigated the triggered release of okanin using the addition of green solvents as a stimulus both in vitro and in planta. This work establishes a basis for the further optimization of pVCL-based microgels as a carrier for the delivery of polyphenolic agrochemicals. |