Molecular docking based design of Dengue NS5 methyltransferase inhibitors

Abstract

Dengue is a viral infection caused by RNA infection of the family Flaviviridae and spread by the Aedes mosquitoes. Dengue NS5 methyltransferase is a known drug target for the disease. Therefore, it is of interest to design potential inhibitors for the target using molecular docking analysis. Our analysis shows the binding of compounds STOCK1N-98943, STOCK1N-98872, STOCK1N-98956, STOCK1N-98865, and STOCK1N-98950 with the protein drug target with optimal binding features for further in vitro and in vivo evaluations.

Antiviral Activity of an Indole-Type Compound Derived from Natural Products, Identified by Virtual Screening by Interaction on Dengue Virus NS5 Protein

“…Similarly, the innovation in the X-ray structures of several DENV proteins has allowed the development of in silico computational screening strategies [ 11 ]. Therefore, the execution of screenings from databases and docking analysis is promising when selecting an action target, such as important proteins in the virus’s infectious cycle [ 15 , 16 , 17 , 18 , 19 ], with the viral polymerase NS5 protein standing out among these [ 7 ].…”