Structure-Guided Design of an Interface-Derived Inhibitor Peptide Against Spodoptera frugiperda Digestive Trypsins
José Severiche-Castro1, Maria Fernanda Valerio2, Maria Goreti de Almeida Oliveira3
1Facultad de Ciencias Naturales y Exactas, Programa de Fisica, Universidad del Valle, Cali, Colombia.
Archives of Insect Biochemistry and Physiology
|May 15, 2026
Summary
Researchers designed a novel bioinsecticidal peptide, PEP-11, targeting fall armyworm (Spodoptera frugiperda) digestive trypsin. Computational analysis confirms PEP-11
Area of Science:
- Agricultural Science
- Biochemistry
- Computational Biology
Background:
- Spodoptera frugiperda poses a significant threat to agriculture.
- Current pest control methods necessitate safer, sustainable alternatives.
Purpose of the Study:
- To design a novel bioinsecticidal peptide using in silico methods.
- To target digestive trypsin in Spodoptera frugiperda.
Main Methods:
- Rational in silico design strategy.
- Interface analysis of the Dioscorin-trypsin complex.
- Peptide docking, pharmacophore profiling, and molecular dynamics simulations.
- MM/GBSA calculations for binding free energy.
Main Results:
- Identified an 11-residue peptide, PEP-11.
- PEP-11 demonstrated stable binding to S. frugiperda trypsin via polar and hydrophobic interactions.
- Molecular dynamics simulations confirmed complex stability over 100 ns.
- Energetically favorable binding indicated by negative binding free energy.
Conclusions:
- PEP-11 is a computationally prioritized candidate for bioinsecticide development.
- Further experimental validation is warranted for enzymatic inhibition, selectivity, and bioactivity.
- This study highlights the potential of in silico design for novel pest control agents.
