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In silico identification, structural characterization, and phylogenetic analysis of MdesDEF-2: a novel defensin from
William F Porto1, Guilherme M Fensterseifer, Octavio L Franco
1Centro de Análises Proteômicas e Bioquímicas, Pós-Graduação em Ciências Genômicas e Biotecnologia, Universidade Católica de Brasília, Brasília -DF, Brazil.
Abstract:
The CSαβ defensins are one of the most ancient antimicrobial peptide classes and are distributed in plants, invertebrates, and fungi. In the insect immunity, the defensins play a crucial role in protection against pathogens. The discovery of novel insect defensins could be a vital tool in developing novel antimicrobial agents, which are urgently needed because of growing resistance in pathogenic bacteria and the resulting reduction in the effectiveness of conventional antibiotics over the years. In this context, novel insect defensins could be identified from the potential resource of model insects. Here, a novel defensin, MdesDEF-2, was identified from the model insect Mayetiola destructor, the most destructive insect pest of wheat worldwide. The in silico identification of MdesDEF-2 was done through searching by regular expression in M. destructor's protein sequences available at NCBI. MdesDEF-2 has 36 amino acid residues and its model was composed of two β-strands and one α-helix showing three disulfide bridges. According to the classification of CSαβ defensins, MdesDEF-2 belongs to the group of ancient insect-type defensins. The molecular dynamics simulation revealed that MdesDEF-2 has a very flexible N-terminal loop. Moreover, phylogenetic analysis together with functional predictions indicated that MdesDEF-2 could have antibacterial activity without causing membrane disruption. However, while the actual activity of MdesDEF-2 is still unclear, it is evident that its role in the biology of M. destructor is similar to that of its paralogue, MdesDEF-1, protecting the insect against microbial invasion.
Insights
A novel insect defensin, MdesDEF-2, was identified from the wheat pest Mayetiola destructor. This ancient defensin may offer new antimicrobial agents without membrane disruption, aiding insect immunity.
Area of Science:
- * Molecular biology and entomology.
- * Antimicrobial peptide research.
Background:
- * CSαβ defensins are ancient antimicrobial peptides crucial for insect immunity.
- * Growing antibiotic resistance necessitates novel antimicrobial agents.
- * Model insects are a potential source for discovering new insect defensins.
Purpose of the Study:
- * To identify and characterize a novel defensin from the wheat pest Mayetiola destructor.
- * To investigate the structural and potential functional properties of the novel defensin, MdesDEF-2.
- * To explore the role of MdesDEF-2 in insect immunity and its potential as a source for new antimicrobial drugs.
Main Methods:
- * In silico identification of MdesDEF-2 using regular expression searching in NCBI protein sequences of Mayetiola destructor.
- * Structural modeling of MdesDEF-2, revealing 36 amino acid residues, two β-strands, one α-helix, and three disulfide bridges.
- * Molecular dynamics simulation and phylogenetic analysis to predict functional properties.
Main Results:
- * Identification of MdesDEF-2, classified as an ancient insect-type defensin.
- * Molecular dynamics simulation showed a flexible N-terminal loop in MdesDEF-2.
- * Phylogenetic and functional predictions suggest potential antibacterial activity without membrane disruption.
Conclusions:
- * MdesDEF-2 is a novel ancient insect-type defensin from Mayetiola destructor.
- * MdesDEF-2 may possess antibacterial properties potentially useful for developing new antimicrobial agents.
- * The role of MdesDEF-2 in M. destructor biology is likely similar to MdesDEF-1, providing protection against pathogens.
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