Molecular docking analysis of repurposed HIV and antiviral drugs against monkeypox target protein: evaluating docking scores and hydrogen bond interactions

The rising threat of monkeypox has driven efforts to repurpose existing HIV and antiviral drugs using in silico molecular docking for cost-effective and rapid drug discovery. This study evaluated the binding affinities and hydrogen bond interactions of HIV drugs (Atazanavir, Darunavir, Fosamprenavir, Lopinavir, Ritonavir) and antiviral agents (Brincidovir, Favipiravir, Galidesivir, Remdesivir, Ribavirin) against a monkeypox protein target (PDB ID: 8B07). The four-step molecular docking workflow included target protein preparation, ligand preparation, docking simulation, and interaction visualisation. Results showed that HIV drugs had higher docking scores, with Lopinavir (-10.6) and Atazanavir (-10.1) emerging as top candidates, while antiviral agents displayed lower affinities (Remdesivir: -6.6). The study highlights the advantages of computational drug screening for rapid drug identification. The strong hydrogen bond interactions of Lopinavir and Atazanavir with the monkeypox protein suggest their potentialfor therapeutic repurposing. This research underscores the applicability of computer-aided drug design (CADD) in accelerating drug discovery. Further experimental and clinical validation is necessary to confirm efficacy. These findings provide a frameworkfor repurposing drugs against emerging viral infections, offering a strategic approach to public health preparedness.