Starting from a series of arylazoenamine derivatives, shown to be selectively and potently active against
the bovine viral diarrhea virus (BVDV), we developed a hierarchical combined experimental/molecular
modeling strategy to explore the drug leads for the BVDV RNA-dependent RNA polymerase. Accordingly,
BVDV mutants resistant to lead compounds in our series were isolated, and the mutant residues on the
viral molecular target, the RNA-dependent RNA polymerase, were identified. Docking procedures upon
previously identified pharmacophoric constraints and actual mutational data were carried out, and the
binding affinity of all active compounds for the RdRp was estimated. Given the excellent agreement
between in silico and in vitro data, this procedure is currently being employed in the design a new series
of more selective and potent BVDV inhibitors
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