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Repurposing of Existing Pharmaceutical Drugs Against Monkey-pox Virus: An In Silico Study

Abstract Monkeypox virus (MPXV) is considered as zoonotic disease with characteristics comparable to smallpox virus. The disease is now a global epidemic concern. Currently, tecovirimat is approved by US Food and Drug Administration (FDA) for MPXV treatment. The aim of this in silico study is to repurpose approved pharmaceutical drugs as potential inhibitors of MPXV target. In this study, molecular docking was performed on 406 pharmaceutical drugs, and results were compared with reference tecovirimat. Results showed that 7 compounds, bictegravir, glimepiride, glyburide, lasmiditan, olaparib, rimegepant, and ubrogepant, have shown higher binding energies compared to the reference. After that, these best hits were further assessed by 100 ns molecular dynamics simulation and the best results were observed for bictegravir, glimepiride, glyburide, olaparib, and ubrogepant. The docking analysis was further validated by molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) binding free energy calculations. In addition, pharmacokinetics and density functional theory (DFT) studies were also discussed for these best hits. In conclusion, three compounds, bictegravir, glimepiride, and glyburide, have satisfied all the criteria for better leads against MPXV. GRAPHICAL ABSTRACT