Exploring potential therapeutics: Targeting dengue virus NS5 through molecular docking, ADMET profiling, and DFT analysis

Abstract

Dengue fever is defined as a mosquito-borne Flaviviridae viral infection. It has become a huge public health issue worldwide. Dengue research has grown in recent years. The structure of the viral genome has been decoded, with the nonstructural protein NS5 acting as a possible target. The NS5 compound has an MTase domain contributing in RNA capping, adding an RdRp domain contributing in viral replication process. On the light of considering the NS5 as a possible medicinal target, this research included molecular docking studies executed using the Schrödinger suite software to examine 1412 compounds that were 80% similar to s-adenosyl-l-homocysteine,Top five compounds were chosen based on their sTable binding energies comparing to the reference. We next used the pkcsm web server to examine the ADMET characteristics of the top five ligands. Four compounds were identified as promising candidates for future therapeutic development. Finally, further analyzed using density functional theory approach.

Keywords

• Dengue fever
• Flaviviridae virus
• Nonstructural protein NS5
• Molecular docking
• ADMET
• Density functional theory