Table 5.
Docking interpretation of modeled structure with the phytocompounds.
| Compound ID | 2D structure | Docking score (kcal/mol) | Glide energy | Interacting residues |
|---|---|---|---|---|
| 559495 |
|
−7.053 | −40.623 | HB-Glu_305 (2.14 Å), Gly_302 (2.03 Å), Thr_380 (2.11 Å) SB-Asp_382 (4.48 Å) |
|
| ||||
| 22217550 |
|
−6.743 | −36.821 | HB-Thr_87 (1.99 Å), Gly_210 (2.06 Å) |
|
| ||||
| 550931 |
|
−5.745 | −30.403 | HB-Gly_302 (2.29 Å), Tyr_211 (2.21 Å) Pi-Pi-Phe_209 (4.38 Å) |
|
| ||||
| 595387 |
|
−5.149 | −24.906 | HB-Tyr_163 (2.23 Å) Pi-Pi-Phe_208 (4.12 Å) |
|
| ||||
| 6423866 |
|
−4.963 | −20.724 | HB-Gly_210 (2.15 Å) |