Reviews in Pharmacy and Pharmaceutical Sciences
In Silico Antiviral Potential of Essential Oil Compounds Against Chikungunya Virus: A Molecular Docking Evaluation
Abstract
Alessandro Careglio
Chikungunya virus (CHIKV) represents a growing global health threat. In the absence of specific therapies, prevention strategies, such as the use of repellents, are crucial for disease control. This study explores the dual-action potential of compounds derived from essential oils: as mosquito repellents and as direct antiviral inhibitors. For an empirical evaluation, a mixture of essential oils from rosemary, lavender, and marjoram was prepared using an innovative urea- based distillation method, which showed preliminary repellent efficacy against Aedes albopictus. To investigate the antiviral action, molecular docking simulations were performed using the CB-Dock2 server. Key essential oil compounds were tested against two key CHIKV targets: The Capsid Protein (PDB ID: 5h23) and the NS2-NS3 Protease (PDB ID: 3TRK). The results revealed that various terpenes, particularly Gamma terpinene (-5.7 kcal/mol) and Para-cymene (-5.8 kcal/mol), show a favorable binding affinity with the capsid protein, suggesting a potential inhibition of viral assembly. Surprisingly, Ibuprofen, an anti-inflammatory drug, showed an exceptional binding affinity (-7.4 kcal/mol) with the capsid protein, outperforming the reference ligand. While the results are computational in nature, they suggest that essential oil compounds and Ibuprofen may offer a mode of action beyond their known roles. Future in vitro and in vivo studies are necessary to validate these findings and fully unlock the potential of these molecules as adjuvants in therapies against Chikungunya virus.