Bioactive Compound Profile and Biological Modeling Reveals the Potential Role of Purified Methanolic Extract of Sweet Flag (<i>Acorus calamus</i> L.) in Inhibiting the Dengue Virus (DENV) NS3 Protease-Helicase

Dengue fever is an infectious disease caused by the dengue virus, and there no yet effective drug to treat this successfully. Our study aimed identify bioactive compounds of Acorus calamus L. its potential role in inhibiting virus NS3 protease-helicase. Liquid Chromatography-Mass Spectrometry analyzed phytochemical constituents. Drug-likeness predominant compound methanol extract was investigated through SWISS ADME server. Complex molecular interactions were Hex 8.0 docking program Discovery studio 2016. revealed that five largest phytochemicals acoric acid, acorone, acoradin, acoronene, calamendiol. All are potent be developed as candidates. Molecular results showed bind Arg599, Pro291, Lys388, Pro431, His487 protease-helicase, ligand-binding site plays essential viral replication. The ligand-protein binding pattern exhibited hydrogen hydrophobic interactions. interaction acoradin-NS3 protease-helicase complex had lowest energy -299.7 kcal/mol. In summary, we conclude may have prospects a for infection.