CONICET | Buscador de Institutos y Recursos Humanos

Computational assisted characterization and prediction of the FMDV of serotype C and monoclonal antibodies interactions The present work employs a full energy description method implemented in the FoldX software to establish an in silico structural analysis of FMDV (Foot and Mouth Disease Virus) antigen/antibody (Ag/Ab) interaction . Specifically, we developed a data set of ΔIE (variations of interaction energy) of 200 viral peptides with point mutations (computational matrix) that supports or explains more than 50% of the reference biological data set (biological matrix by ELISA method). Besides, the computational protocol was effective pointing the aminoacidic positions at the principal viral antigenic site (site A) that were relevant to its interactions with two mAbs (monoclonal antibodies 4C4 and SD6). Coherent results were also obtained in the analysis of the other partner of Ag/Ab interaction. Specifically, more than 1000 point mutants were built for the 6 CDRs (complementarity determining region) in the two mAbs, and FoldX precisely detects those key amoacids positions relevant at the Ag/Ab interface. In a different approach we developed 17 viral peptides with multiple amninoacid mutations and the FoldX interaction prediction were also in concordance with the majority of biological previous interaction studies for 4C4 mAb in reference works, but less accurate for SD6 mAb.. To sum up, these procedures (mutation and energy calculation analysis, in this case provided by FoldX software) offer new possibilities in the structural characterization of FMDV/mAbs interaction. The major advantage of this method resides in the achievement of prediction of biological assay results in a wide number of interactions, starting from few crystallographic determinations and with a reasonable balance between fast and effectiveness.

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