Table 2.

Calculated binding affinities (in kcal mol⁻¹) via IFD of selected compounds identified from similarity search to Mpro and S protein binding sites as multi-target inhibitors.

Ligand CID	Mpro	Binding S Protein 1st Binding Site	Affinity (kcal mol−1) S Protein 2nd Binding Site	S Protein 3rd Binding Site
131676018	−16.5	−13.7	−8.2	−8.9
74336856	−13.7	−10.5	−9.6	−10.9
162960914	−15.4	−10.6	−9.0	−9.7
125990	−15.1	−12.8	−9.0	−10.7