Computer aided drug designing for dengue NS5 methyltransferase

Abstract

Dengue fever, caused by the dengue fever virus, poses a significant public health threat worldwide. A crucial enzyme in the viral replication process is the NS5 methyltransferase (MTase). This enzyme functions to limit viral RNA and protect it from the host's immune response. Targeting NS5 MTase presents a promising strategy for developing treatments for dengue virus disease. Computer-aided drug discovery has emerged as an effective method to identify potential inhibitors of NS5 MTase by leveraging computational techniques like molecular docking, virtual screening, and molecular dynamics simulations. These approaches enable the identification of the enzyme's active site and small molecules that can specifically bind to and inhibit its functioning, thereby impeding virus replication. In this study, we explore the application of CADD to identify and optimize potential inhibitors of NS5 MTase, providing insights into their binding affinity, stability, and mechanism of action. The efficacy of CADD in accelerating the discovery of novel antiviral compounds highlights its potential as a cost-effective and time-efficient strategy for dengue drug development. Further experimental investigation and optimization of these inhibitors may facilitate the development of effective treatments to prevent dengue virus infection.