The dengue virus, a member of the arbovirus family, can cause a variety of clinical symptoms. However, there are currently no Food and Drug Administration-approved drugs are currently available for its treatment. We have used RNA-dependent RNA polymerase to identify drug candidates against dengue virus 2 or dengue virus 3. The Smina molecular docking program was used to screen natural compounds and FDA-approved drugs. This study used the pkCSM web server for pharmacokinetic profiling, OSIRIS Data Warrior for physicochemical property assessment, Data Warrior software for cytotoxicity profiling, and molecular dynamics simulations to evaluate the stability of ligand-RdRp interactions. Specifically, the drugs and compounds with the highest negative binding energy and most hydrogen bonds are chlorthalidone, valdecoxib, and ZINC14824819, which interact with the RdRp domain of dengue virus 2, and empagliflozin, netarsudil, and ZINC13375652, which interact with the RdRp domain of dengue virus 3. We propose several FDA-approved drugs and natural compounds that can bind to the RdRp of dengue virus serotypes 2 and 3 and prevent the virus from infecting cells. These compounds show a high level of safety and strong skin and intestinal absorption. Further in vitro and in vivo testing is needed to verify these predictions and assess therapeutic potential.
Keywords: Dengue; Docking; Molecular dynamics simulation; RNA-dependent RNA polymerase.
© 2025. The Author(s).