4.8 Article

Rational Design Yields Molecular Insights on Leaf-Binding of Anchor Peptides

Journal

ACS APPLIED MATERIALS & INTERFACES
Volume 14, Issue 25, Pages 28412-28426

Publisher

AMER CHEMICAL SOC
DOI: 10.1021/acsami.2c00648

Keywords

adaptive-steered MD; potential of mean force; atomistic leaf surface model; cutin; leaf wax; all-atom; MTP assay; fluorescence

Funding

  1. Ministry of Innovation, Science and Research of the German Federal State of North Rhine-Westphalia (MIWF) [313/323-400-00213]
  2. BMBF [FKZ: 031B0918E]

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In the face of growing world population and food demand, sustainable agriculture is crucial. The rainfastness of plant protection agents plays a critical role in reducing the use of nutrients, herbicides, and fungicides. However, the current method of achieving rainfastness through polymeric adjuvants poses environmental concerns, necessitating the development of environmentally friendly alternatives. Anchor peptides show promise as biobased and biodegradable adhesion promoters, but their adhesion to biological surfaces remains challenging.
In times of a constantly growing world population and increasing demand for food, sustainable agriculture is crucial. The rainfastness of plant protection agents is of pivotal importance to reduce the amount of applied nutrients, herbicides, and fungicides. As a result of protective agent wash-off, plant protection is lost, and soils and groundwater are severely polluted. To date, rainfastness of plant protection products has been achieved by adding polymeric adjuvants to the agrochemicals. However, polymeric adjuvants will be regarded as microplastics in the future, and environmentally friendly alternatives are needed. Anchor peptides (APs) are promising biobased and biodegradable adhesion promoters. Although the adhesion of anchor peptides to artificial surfaces, such as polymers, has already been investigated in theory and experimentally, exploiting the adhesion to biological surfaces remains challenging. The complex nature and composition of biological surfaces such as plant leaves and fruit surfaces complicate the generation of accurate models. Here, we present the first detailed three-layered atomistic model of the surface of apple leaves and use it to compute free energy profiles of the adhesion and desorption of APs to and from that surface. Our model is validated by a novel fluorescence-based microtiter plate (MTP) assay that mimics these complex processes and allows for quantifying them. For the AP Macaque Histatin, we demonstrate that aromatic and positively charged amino acids are essential for binding to the waxy apple leaf surface. The established protocols should generally be applicable for tailoring the binding properties of APs to biological interfaces.

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