Molecular Docking Analysis of Repurposed HIV and Antiviral Drugs against Monkeypox Target Protein: Evaluating Docking Scores and Hydrogen Bond Interactions

Abstract

The increasing threat of monkeypox has led to the exploration of novel treatment strategies, prompting this study to examine the potential repurposing of existing HIV and antiviral drugs. A novel in silico molecular docking approach was employed to facilitate drug discovery, utilizing a cost-effective and time-efficient method to predict drug-protein interactions. The study analyzed the binding affinities and hydrogen bond interactions of various HIV drugs (Atazanavir, Darunavir, Fosamprenavir, Lopinavir, and Ritonavir) and antiviral agents (Brincidovir, Favipiravir, Galidesivir, Remdesivir, and Ribavirin) against a specific monkeypox protein target (PDB ID: 8B07). The molecular docking workflow followed four key steps: target protein preparation, ligand preparation, docking simulation, and interaction visualization. HIV drugs demonstrated higher docking scores, with Lopinavir (-10.6) and Atazanavir (-10.1) emerging as leading candidates, whereas antiviral agents showed comparatively lower affinities, with Remdesivir achieving the highest score among them (-6.6). The novelty of this study lies in its rapid and cost-free screening methodology enabled by computational techniques, presenting an effective strategy for initial drug identification. The results indicate that Lopinavir and Atazanavir form stronger hydrogen bond interactions with the monkeypox protein target, highlighting their potential for therapeutic repurposing. This approach underscores the applicability of computer-aided drug design (CADD) for expedited drug-repurposing efforts, offering a viable alternative to conventional methods. In conclusion, the findings suggest that HIV drugs hold promise for monkeypox treatment. Further experimental and clinical validation of these predictions is crucial to confirm their therapeutic efficacy. This study provides a framework for applying similar drugrepurposing strategies to other emerging viral infections, potentially accelerating the drug discovery process and supporting public health efforts during outbreaks.