Table 3. Induce fit docking results of top thirteen screened potential compounds with different score and interactions with protein.
| Sl. No. | Compound ID | IFD Score | Docking Score | Glide energy | Glide e-model | H-bond interacting residues | Other interacting residues |
|---|---|---|---|---|---|---|---|
| 1. | ZINC20410920 | -338.45 | -9.895 | -55.504 | -57.821 | R242, I237, S236, N280, R234 | *Sltb: K284 |
| 2. | ZINC02145000 | -333.34 | -9.441 | -52.716 | -67.745 | T235, R242, N280 | *Sltb: K284 |
| Pi-pi-W277 | |||||||
| 3. | NSC292567 | -331.08 | -8.389 | -42.882 | -53.854 | R232, R234, W277, N280 | *Saltb: K231 |
| 4. | NPB7083 | -329.30 | -7.391 | -61.011 | -90.673 | R281, N280, W277, R234, K284, R242 | Pi-pi: W277 |
| #Pi-cat: K284, R234 | |||||||
| 5. | ZINC00519647 | -329.10 | -7.687 | -43.550 | -49.652 | R281, N280, W277, R234, T235, R242 | |
| 6. | ZINC85876856 | -328.87 | -6.099 | -45.740 | -63.145 | W277, K284, R234, T235 | #Pi-cat; R242, R234 |
| 7. | ZINC08764609 | -328.40 | -8.775 | -48.687 | -56.841 | N280, K284, R234, R242 | |
| 8. | ZINC15967742 | -328.27 | -7.493 | -56.415 | -67.500 | R234, T235, R242, K285 | *Sltb: R232 |
| Halogen: K233 | |||||||
| #Pi-cat: R242 | |||||||
| 9. | ZINC32124203 | -328.13 | -7.164 | -45.871 | -60.598 | K284, N280, W277, R242 | *Sltb: R234 |
| #Pi-cat:K284 | |||||||
| 10. | ZINC02092319 | -326.68 | -6.862 | -57.754 | -87.322 | K284, N280, T235 | #Pi-cat: K233 |
| 11. | ZINC14759216 | -326.18 | -6.964 | -46.202 | -67.032 | E246, N280, T235 | Pi-pi: W277 |
| 12. | NSC83439 | -325.06 | -8.359 | -33.945 | -46.796 | R242, K284, T235, N280 | *Sltb: K284 |
| 13. | NPB4533 | -324.95 | -6.466 | -47.752 | -66.822 | K284, N280, R234, I237 |
* Sltb: Salt Bridge.
# Pi-cat: Pi-cation.