Exploring the Receptor-Based Virtual Screening Study of the Aromatic Substituents for the Hepatitis C Virus NS5B Polymerase by Docking and Scoring

HCV (Hepatitis C virus) that the NS3 protease and NS5B RNA-dependent RNA polymerase (RbRp) which the enzymes for virtual replication. HCV plays an important role that to cause the chronic and liver diseases. The computer aided drug design (CADD) that is the new method to design the new molecules as like the drugs from the potent compounds. We took the program of Discovery Studio 2.0 and the scoring function in this that the Dock Score, -PLP1, -PLP2, -PMF, and the Jain score in the program. The compound 26a that have the highest biological activity (IC₅₀), but the compound didnpsilat have the highest score in the study. In the scoring function of Dock Score, the compound 13a has the highest score value. The compound 19a has the highest scoring value in the both score functions of -PMF and Jain. The compound 20 showed the highest value in the scoring functions that the -PLP1 and -PLP2. So the de novo evolution in the program that we want to design the HCV NS5B inhibitor that has higher docking scoring value than the potent compound in the future.