Abstract:
African swine fever virus remains a threat to pig farmers all over the world, and
there are currently no treatments for African swine fever. In silico analysis of a
hypothetical protein of the African swine fever virus was conducted to identify potential
drug ligands. Initial drug ligand screening for potential protein identities was performed
with DrugBank sequence search. Physicochemical properties of the target hypothetical
protein were predicted with ProtParam. Conserved domains were predicted with
CDD-BLAST, and a phylogenetic tree was constructed with MEGA X. A 3D homology
model was created with SWISS-MODEL, the structural validity of which was checked
with PROCHECK, ProSA-web, and QMEAN. Location of the protein within the host cell
and protein topology were predicted with Virus-mPloc and Phobius, respectively. Binding
sites were predicted with Residue DEPTH and 3DLigandSite. Drug docking was
performed with MTIAutoDock and additional ligand screening was performed with
MTIOpenScreen. Results showed that the hypothetical protein belonged to the
serine/threonine-protein kinase family and contained conserved domains found in the
human PIM1 kinase protein, which also served as the template for homology modelling.
Literature suggests the possible role of the hypothetical protein in viral replication.
Virtual screening identified intermediate drugs, and ligand docking showed that
quercetin, and fostamatinib, are the optimal target drugs.
