Hossein  Allahyari, Ali Karami, Hamid Tebyanian, Hamid Reza  Nouri, Samaneh  Khodi, Gholamreza Farnoosh, Seyed Shahriar Arab, Ali Mohammad Latifi, Applying In Silico Approaches for Designing a Chimeric InaV/N-DFPase Protein and Evaluating its Binding with Diisopropyl-Fluorophosphate, Volume 75, International Letters of Natural Sciences (Volume 75)
https://www.scipress.com/ILNS.75.41
Abstract:
    The N-terminal domain of the ice-nucleation protein InaV (InaV-N) of <i>Pseudomonas syringae</i> was applied to display the DFPase on the cell surface. <i>In silico</i> techniques were used to generate a model in order to examine the possibility of DFPase exhibition on the cell surface. The secondary and tertiary structures of a chimeric protein were determined and then, the predicted model was subjected to several repeated cycles of stereochemical evaluation and energy minimization. The homology-modeled structure of the InaV/N-DFPase protein was docked to DFP. The optimized <i>inaV/N-dfpase</i> gene was translated to 519 amino acids. The minimum free energy of the best-predicted secondary structures was formed by RNA molecules (-215.45 kcal/mol). SOPMA analysis results showed that the main helix peak corresponded to the anchor fragment. Validation of the 3D model indicated that 86.1% of amino acid residues were incorporated into the favored regions. The moldock score was 360.22 for DFP. Results of this study indicated that according to <i>in silico</i> analysis, all of these findings were effective in targeting DFPase.
Keywords:
    Bioinformatics, DFPase, Organophosphates (OPs), Surface Display