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Identification of ferulic acid derivatives for monkeypox virus inhibition by molecular docking approach
Identification of ferulic acid derivatives for monkeypox virus inhibition by molecular docking approach
Tooba Abdizadeh,1,*
1. Clinical Biochemistry Research Center, Basic Health Sciences Institute, Shahrekord University of Medical Sciences, Shahrekord, Iran
Introduction: Monkeypox virus (MPXV) is a zoonotic virus of the Poxviridae family that has recently re-emerged in various countries worldwide. Current treatments are limited and there is a need for new treatment options. The A42R profile-like protein of MPXV is involved in cell development and motility, making it a critical drug target, and inhibiting it may prevent virus replication. This study aims to determine the antiviral potential of ferulic acid derivatives in silic on against the monkeypox virus.
Methods: Molecular docking approach was used to investigate the binding affinity of ferulic acid derivatives against Profilin-like Protein A42R protein of MPXV by AutoDock software.
The 3D structures of ferulic acid derivatives and Tecovirimat (control compound) were obtained from Pubchem and converted into PDB format by AutoDock software. Then, these compounds were docked into the binding site of A42R Profilin-like Protein (PDB ID: 4QWO) by AutoDock software. Also, the pharmacokinetic properties and drug-likeness of the molecules were investigated using SwissADME analysis.
Results: Ferulic acid derivatives including ferulic acid, p-coumaric acid, and sinapic acid were showed strong binding affinity toward Profilin-like Protein A42R protein of MPXV through molecular docking. Ferulic acid derivatives interacted with the amino acids of the receptor active site via hydrogen bonding with E83, R119, D123, R115, and T71. Furthermore, their ADME results also confirmed their compatibility as therapeutic options for the treatment of monkeypox.
Conclusion: These derivatives can be considered as A42R Profilin-like Protein inhibitors of the monkeypox virus after further studies.