Molecular docking studies towards exploring active sites for antiviral compound against RdRP protein of Crimean-Congo hemorrhagic fever virus

The Crimean-Congo hemorrhagic fever is a widespread tickborneviral disease, a zoonosis of domestic animals and wild animals,that may affect humans caused by Crimean-Congo hemorrhagic fevervirus. The membranes of Bunyaviridae family contain viral RNAdependentRNA polymerase (RdRP) to catalyse the synthesis of the RNA strand in to target cells. By inhibiting protein, RdRP could prevent virus replication in to host cells. In order to inhibit RdRP proteins, the amino acid sequence of RdRP was retrieved from NCBI and their 3D model was built using comparative homology modeling program Modeller9v8. The templates of the query RdRP proteins was downloaded from protein databank. The computed models of RdRP was optimized by using molecular dynamics approach through same program Modeller and eventuall. Homology models of RdRP was further used for the prediction of ligand binding site for docking against antiviral drug Ribavirin, through molecular docking studies using AutoDock3.0.5. This study will be useful in broad screening of inhibitors of the protein and can be further implemented in future drug designing.