Article
Pharmacophore modeling, resistant mutant isolation, docking, and MM-PBSA analysis: Combined experimental/computer-assisted approaches to identify new inhibitors of the bovine viral diarrhea virus (BVDV).
Bioorganic & medicinal chemistry - 15 Mar 2010
Tonelli Michele, Boido Vito, Colla Paolo La, Loddo Roberta, Posocco Paola, Paneni Maria Silvia, Fermeglia Maurizio, Pricl Sabrina
Abstract excerpt
Starting from a series of our new 2-phenylbenzimidazole 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, a successful 3D pharmacophore model was developed, characterized by distinct chemical features...
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