Background: Monkeypox is an orthopoxvirus that is responsible for zoonotic infections in humans. The virus has recently spread rapidly and the WHO has listed it as an international public health emergency of concern.
Research design and methods: Here, we used network analysis and gene enrichment protocols and analyzed datasets of MPXV infection that induced host cell gene expression list and subsequently mapped them against two herbal target gene lists which highlighted considerable coherence in pharmacological attributes with COVID-19. Molecular docking and simulation were performed for the screened compounds.
Results: Our results identified β-carotene and kaempferol possessing tremendous ability against the MPXV PLD protein. Both compounds were subjected to each of 100 ns molecular dynamics simulation and were found native to the PLD pocket. MM-PB (GB) SA analyses indicated -25.4, -40.1 kcal/mol and -17.2, -26.4kcal/mol of ΔGbind to the active pocket of PLD. Our data suggest the adaptive nature of the MPXV PLD active pocket toward hydrophobic inhibitors.
Conclusion: These results will be of high importance for the viral researchers to be tested in wet lab settings in designing potential inhibitors.
Keywords: AlphaFold2; COVID-19; Monkeypox; PLD; molecular dynamics simulation; network analysis.