Exploring Potential Antiviral Agents Against Dengue Virus: A Comprehensive Analysis of Drug Candidates and Natural Compounds

Abstract

Introduction: Dengue fever, caused by the Dengue Virus (DENV), has become a significant global concern due to its widespread prevalence in tropical regions. Understanding the viral proteins and exploring potential antiviral agents are crucial to combating this disease.

Objectives: The study aims to investigate potential antiviral agents against DENV by analysing drug candidates and natural compounds for their interactions with viral proteins.

Methods: Ligands' 3D structures were obtained from PubChem, energy was minimized with PyRx AutoDock Vina, and interactions were assessed using Discovery Studio. Protein structures from RCSB PDB were prepared, active sites were identified with PLIP, and docking was executed with Auto Dock Vina. PyMol visualized results, while Biovia Discovery Studio documented interactions.

Results: Among the compounds analysed, Avermectins, especially Doramectin, demonstrated significant binding affinity with DENV proteins, suggesting their potential as antiviral agents. Additionally, compounds from Carica papaya leaf extract showed promising interactions with viral proteins. Macrolide antibiotics, particularly Clarithromycin, also exhibited a notable affinity for DENV target proteins.

Conclusions: Our findings highlight the potential of Avermectins, Carica papaya leaf extract alkaloids, and Macrolide antibiotics as prospective antiviral agents against DENV. Further research, particularly in vivo studies, is warranted to validate these findings and explore their therapeutic efficacy in combating dengue fever.