This study focused on preparing imidazo [4,5-g] quinoline and pyrido [2,3-g] quinoxaline derivatives. All derivates have been investigated for their antiviral activity. Several compounds showed micromolar activity against Bovine viral diarrhea virus (BVDV). Molecular simulation were carried out using the Pmemd modules of Amber 14 , running on own CPU/GPU calculation cluster. The entire molecular dynamics (MD) simulation and data analysis procedure was optimized by Amber 14 in modeFRONTIER that allowed to define a molecular rationale for the anti-BVDV activity.