Molecular dynamics investigation of the interaction between Colletotrichum capsici cutinase and berberine suggested a mechanism for reduced enzyme activity

Berberine is a promising botanical pesticide against fungal plant pathogens. However, whether berberine inhibits the invasion of fungal pathogen across plant surface remains unclear. Here we demonstrated that the enzyme activities of purified cutinase from fungal pathogen Colletotrichum capsici were...

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Bibliographic Details
Published in:PloS one 2021-02, Vol.16 (2), p.e0247236-e0247236
Main Authors: Li, Ying, Wei, Jinqing, Yang, Huizhen, Dai, Jing, Ge, Xizhen
Format: Article
Language:English
Subjects:
Antifungal agents
Berberine
Biodegradation
Biology and Life Sciences
Biomass
Chemical properties
Control
Cutinase
Engineering
Enzymatic activity
Enzyme activity
Enzymes
Ethylene glycol
Experiments
Fungi
Fungi, Phytopathogenic
Histidine
Hydrophobicity
Laboratories
Medicine and Health Sciences
Molecular dynamics
Pathogenicity
Pathogens
Physical Sciences
Plant cuticle
Plant diseases
Simulation
Sodium dodecyl sulfate
Sodium lauryl sulfate
Substrates
Water chemistry
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Summary:Berberine is a promising botanical pesticide against fungal plant pathogens. However, whether berberine inhibits the invasion of fungal pathogen across plant surface remains unclear. Here we demonstrated that the enzyme activities of purified cutinase from fungal pathogen Colletotrichum capsici were partially inhibited in presence of berberine toward different substrates. Molecular dynamics simulation results suggested the rigidity of cutinase was decreased with berberine added into the system. Interestingly, aggregations of berberine to the catalytic center of cutinase were observed, and stronger hydrophobic interactions were detected between key residue His 208 and berberine with concentrations of berberine increased. More importantly, this hydrophobic interaction conferred conformational change of the imidazole ring of His 208, which swung out of the catalytic center to an inactive mode. In summary, we provided the molecular mechanism of the effect of berberine on cutinase from C. capsici.
ISSN:1932-6203
1932-6203
DOI:10.1371/journal.pone.0247236