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@ARTICLE{Dittrich:996764,
      author       = {Dittrich, Jonas and Kolodzy, Fabian and Töpel, Alexander
                      and Hofmann, Alexander and Groth, Georg and Pich, Andrij and
                      Gohlke, Holger},
      title        = {{L}oading and {C}o-{S}olvent-{T}riggered {R}elease of
                      {O}kanin, a {C}4 {P}lant {K}ey {E}nzyme {I}nhibitor,
                      into/from {F}unctional {M}icrogels},
      journal      = {The chemical engineering journal},
      volume       = {460},
      issn         = {1385-8947},
      address      = {Amsterdam},
      publisher    = {Elsevier},
      reportid     = {FZJ-2023-01173},
      pages        = {141631},
      year         = {2023},
      abstract     = {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.},
      cin          = {IBG-4 / NIC / JSC},
      cid          = {I:(DE-Juel1)IBG-4-20200403 / I:(DE-Juel1)NIC-20090406 /
                      I:(DE-Juel1)JSC-20090406},
      pnm          = {5111 - Domain-Specific Simulation $\&$ Data Life Cycle Labs
                      (SDLs) and Research Groups (POF4-511) / 2171 - Biological
                      and environmental resources for sustainable use (POF4-217) /
                      Forschergruppe Gohlke $(hkf7_20200501)$ / BioSC - Bioeconomy
                      Science Center (BioSC)},
      pid          = {G:(DE-HGF)POF4-5111 / G:(DE-HGF)POF4-2171 /
                      $G:(DE-Juel1)hkf7_20200501$ / G:(DE-Juel1)BioSC},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000992926600001},
      doi          = {10.1016/j.cej.2023.141631},
      url          = {https://juser.fz-juelich.de/record/996764},
}