Journal Article

FZJ-2022-02264

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Rational Design Yields Molecular Insights on Leaf-Binding of Anchor Peptides

Dittrich, J. ; Brethauer, C. ; Goncharenko, L. ; Bührmann, J. ; Zeisler-Diehl, V. ; Pariyar, S. ; Jakob, F. ; Kurkina, T. ; Schreiber, L. ; Schwaneberg, U. ; Gohlke, H. (Corresponding author)FZJ*

2022
Soc. Washington, DC

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Please use a persistent id in citations: http://hdl.handle.net/2128/31430  doi:10.1021/acsami.2c00648

Abstract: 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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Contributing Institute(s):

1. Bioinformatik (IBG-4)
2. Jülich Supercomputing Center (JSC)
3. John von Neumann - Institut für Computing (NIC)
4. Strukturbiochemie (IBI-7)

Research Program(s):

1. 5111 - Domain-Specific Simulation & Data Life Cycle Labs (SDLs) and Research Groups (POF4-511) (POF4-511)
2. 2171 - Biological and environmental resources for sustainable use (POF4-217) (POF4-217)
3. 2172 - Utilization of renewable carbon and energy sources and engineering of ecosystem functions (POF4-217) (POF4-217)
4. Forschergruppe Gohlke (hkf7_20200501) (hkf7_20200501)
5. 5241 - Molecular Information Processing in Cellular Systems (POF4-524) (POF4-524)

Appears in the scientific report 2022

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Database coverage:
; ; Clarivate Analytics Master Journal List ; Current Contents - Engineering, Computing and Technology ; Current Contents - Physical, Chemical and Earth Sciences ; Essential Science Indicators ; IF >= 10 ; JCR ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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