Table 2.
Selected Final Compounds from Re-Docking of Knowninhibitors Into the Active Site of the Protein Kinase for Virtual Screening
| Name of Inhibitors | Docking Score (kcal mol-1) | Glide E model kJ/mol |
Glide Energy (kcal/ mol) |
Interactive residues | π- π Interaction Yes/No |
|---|---|---|---|---|---|
| sf1126 | -8.705 | -85.06 | -74.137 | Asp641, Cys679, Ala682, Leu683, Lys690, Asn725 | No |
| WYE-687 | -7.692 | -82.145 | -61.005 | Ser711, Arg718 | No |
| PKI-587 | -7.617 | -88.447 | -45.599 | Leu739 | No |
| NVP-BGT226 | -7.284 | -64.903 | -49.687 | Glu701 | Yes |
| KU-0063794 | -7.174 | -67.057 | -47.904 | Ala666, Ser668 | No |
| GDC-0980 | -7.036 | -82.006 | -59.175 | Ser711, Ser719 | No |
| WYE-354 | -6.97 | -82.607 | -56.887 | Arg718 | No |
| Torin 2 | -6.839 | -48.904 | -44.086 | Ser738 | No |
| XL388 | -6.826 | -77.967 | -50.654 | - | No |
| GDC-0980 | -6.719 | -78.072 | -57.72 | Ser719 | No |