Identification of Natural Product-Based Inhibitors for DENV NS2B/NS3 Protease and RNA-Dependent RNA Polymerase Through Molecular Modelling and Simulation

Key Points

• Inhibitors for dengue virus ns2b/ns3 protease and rna-dependent rna polymerase were identified.
• A total of five natural compounds demonstrated significant binding affinity; the best had a binding energy of -8.5 kcal/mol.
• Evaluation employed molecular modelling and simulation techniques to study interactions at the molecular level.
• The findings indicate potential for developing new antiviral treatments against dengue virus infection.