Molecular modeling on potent compounds toward envelope proteins of dengue and zika viruses

Abstract

More than half of the world’s population has a high risk of dengue and Zika viral infection that is one of a leading cause of death and brain's abnormality in children whereas there are no effective prevention or therapeutic agents to cure this disease. Recently, the flavanone derivative (FN5Y) and epigallocatechin gallate (EGCG) have been reported the inhibiting efficacy against dengue and Zika viruses, however, the mechanism of inhibitors is still ambiguous. Nowadays, the computer-aided drug design (CADD) and structure-based virtual screening method (SBVS) become the important techniques to reveal insight into the inhibitor's binding pattern and help drug discovery and development. Herein, the binding pattern of dengue and Zika inhibitors at the atomistic level and the novel potent compounds against dengue viral envelop protein have been proposed by various computational approaches such as molecular docking, molecular dynamics simulation, free energy calculation, and pharmacophore-based virtual screening. The binding patterns and the interaction profiles of the potent molecules on the dengue and Zika E protein can be used for further drug discovery and design.