Cry1A(b)16 toxin from Bacillus thuringiensis : Theoretical refinement of three‐dimensional structure and prediction of peptides as molecular markers for detection of genetically modified organisms

Journal Article · 18 April 2017 · Proteins

DOI: https://doi.org/10.1002/prot.25285 · OSTI ID:1400623

Plácido, Alexandra ^[1]; Coelho, Andreia ^[1]; Abreu Nascimento, Lucas ^[2]; Gomes Vasconcelos, Andreanne ^[3]; Fátima Barroso, Maria ^[1]; Ramos‐Jesus, Joilson ^[3]; Costa, Vladimir ^[4]; das Chagas Alves Lima, Francisco ^[5]; Delerue‐Matos, Cristina ^[1]; Martins Ramos, Ricardo ^[2]; Marani, Mariela M. ^[6]; Roberto de Souza de Almeida Leite, José  ^[7]

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1. REQUIMTE‐LAQV, Instituto Superior de Engenharia do Porto, Instituto Politécnico do Porto Porto Portugal
2. Grupo de Química Quântica Computacional e Planejamento de Fármaco, GQQCPF, Departamento de Química, Universidade Estadual do Piauí UESPI Teresina Brasil, Laboratório de Pesquisa em Sistemas de Informação, LaPeSI, Departamento de Informação, Ambiente Saúde e Produção Alimentícia, Instituto Federal do Piauí Teresina Brasil
3. Núcleo de Pesquisa em Biodiversidade e Biotecnologia, Biotec, Campus Ministro Reis Velloso, Universidade Federal do Piauí Parnaíba Brasil
4. Laboratório de Pesquisas em Leishmanioses, Instituto de Doenças Tropicais Natan Portela, IDTNP Teresina Piauí Brasil
5. Grupo de Química Quântica Computacional e Planejamento de Fármaco, GQQCPF, Departamento de Química, Universidade Estadual do Piauí UESPI Teresina Brasil
6. IPEEC‐CONICET, Consejo Nacional de Investigaciones Científicas y Técnicas Puerto Madryn Argentina
7. Área de Morfologia, Faculdade de Medicina, FM, Campus Universitário Darcy Ribeiro, Universidade de Brasília, UnB Brasília Brasil

ABSTRACT Transgenic maize produced by the insertion of the Cry transgene into its genome became the second most cultivated crop worldwide. Cry gene from Bacillus thuringiensis kurstaki expresses protein derivatives of crystalline endotoxins which confer insect resistance onto the maize crop. Mandatory labeling of processed food containing or made by genetically modified organisms is in force in many countries, so, it is very urgent to develop fast and practical methods for GMO identification, for example, biosensors. In the absence of an available empirical structure of Cry1A(b)16 protein, a theoretical model was effectively generated, in this work, by homology modeling and molecular dynamics simulations based on two available homologous protein structures. Molecular dynamics simulations were carried out to refine the selected model, and an analysis of its global structure was performed. The refined models of Cry1A(b)16 showed a standard fold and structural characteristics similar to those seen in Bacillus thuringiensis Cry1A(a) insecticidal toxin and Bacillus thuringiensis serovar kurstaki Cry1A(c) toxin. After in silico analysis of Cry1A(b)16, two immunoreactive candidate peptides were selected and specific polyclonal antibodies were produced resulting in antibody–peptide interaction. Biosensing devices are expected to be developed for detection of the Cry1A(b) protein as a marker of transgenic maize in food. Proteins 2017; 85:1248–1257. © 2017 Wiley Periodicals, Inc.

• Sponsoring Organization: USDOE
• OSTI ID: 1400623
• Journal Information: Proteins, Journal Name: Proteins Journal Issue: 7 Vol. 85; ISSN 0887-3585
• Publisher: Wiley Blackwell (John Wiley & Sons)Copyright Statement
• Country of Publication: United States
• Language: English