IN SILICO DRUG DESIGNING STUDIES ON DENGUE VIRUS NS2B/NS3 PROTEASE

The seven key proteins are involved in causing dengue, which are considered as major therapeutic targets for dengue drug development. Recent studies have reported positively for dengue virus NS2B/NS3 protease 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 binding efficiency of 11 compounds that are present in the dragon fruit seeds with NS2B/NS3 protease through Insilico methods. By our virtual screening and docking result, we found that the Compound J and Compound K have highest binding affinity with the NS2B/NS3 protease and also we predicted the binding site amino acid residues and the nature of hydrogen bonding. However more invivo experimental validation of our results with animal models will enlighten the development of more potent drugs from these compounds for treatment of dengue.

Key words:  NS2B/NS3 protease, Binding interaction, molecular docking, dengue