In silico drug designing studies on dengue virus envelope protein

Abstract

The key proteins involved in causing dengue are seven major proteins, which are considered as major therapeutic targets for dengue drug development. Recent studies have reported positive for dengue virus envelope protein in dysregulation of causing dengue process in humans. Dragon fruit seed phytochemicals are reported to have antioxidant and antiviral properties. In the present study we studied the binding efficiency of 11 compounds that are present in the dragon fruit seeds with dengue virus envelope protein through in silico method. By our virtual screening and docking result, we found that the Compound A and Compound C have highest binding affinity with the dengue virus envelope protein and also we predicted the binding site amino acid residues and the nature of hydrogen bonding. However more in vivo experimental validation of our results with animal models will enlighten the development of more potent drugs from these compounds for treatment of dengue.