In Silico Screening of Novel Inhibitors for HPV: A Rational Structure Based Approach (Docking Versus Pharmacophore Model Generation)

The E2 protein from HPV 16 was selected as a molecular target and its known structures were exploited for broad scope of “hits” to be identified in the screening process. We compared both structure-based and ligand-based design approaches for virtual screening. Databases enriched in natural compounds were used for virtual screening based on molecular docking. In this study, we identified novel classes of HPV inhibitors by means of a structure-based drug-design protocol involving Pharmacophore based virtual screening with molecular docking simulation.