Background and Introduction: The availability of antiviral medicines for the treatment
of viral diseases is limited, hence the discovery of novel bioactive molecules is required. The present
investigation has been carried out to develop novel 3-O-sulfotransferase enzyme inhibitors to
treat viral diseases.
Methods: Virtual screening study (QSAR, docking and pharmacophore analysis) and binding mode
analysis have been performed on a dataset collected from the literature (synthetic and natural compounds).
Results and Discussion: The docking studies showed that Glu184, His186, Lys215 and Lys368 residues
established the most important hydrogen bonding with several hit compounds. The QSAR results
explained that the presence of electronegative atoms/groups in the aromatic or heteroaromatic
rings confer increased activity. Furthermore, the flexibility and the aromatic rings with less polar
groups have better activity than the compounds connected to purine rings. Finally, the structurebased
pharmacophore studies illustrated that the ligand has many polar interaction sites, and the projected
acceptor and donor groups in the molecules make a significant contribution to the pharmacophore
Conclusion: These studies identified two compounds, Phomoidride B and Barceloneic acid A, as
potential 3-OST inhibitors.