Table 1.
Molecular Docking score, Induced fit docking score and interacting residues of investigated natural products and reference compounds
| Entry name | Docking score | Induced fit score | No of H-bond | Interacting residues | Hydrogen bond distance (Å) | pIC50 |
|---|---|---|---|---|---|---|
| STOCK1N-98687 | − 9.604 | − 639.47 | 5 | CYS145, CYS44, HIE41, THR26 | CYS145 [2.27] CYS44 [2.23] HIE41 [1.91] THR26 [1.89] | 4.427 |
| STOCK1N-89003 | − 8.869 | − 638.86 | 5 | ASN142, GLU166, HIE163 SER144, THR26 | ASN142 [2.32] GLU166 [1.55] HIE163[1.61] SER144 [2.55] THR26 [2.75] | 3.698 |
| STOCK1N-84615 | − 8.848 | − 634.72 | 5 | HIE41, HIE163, GLU166, THR26, ASN142 | HIE163 [1.83] GLU166 [2.49, 2.03], THR26, ASN142 [1.93] | 4.449 |
| STOCK1N-84519 | − 8.017 | − 637.72 | 3 | GLU166, GLN192, CYS44, HIE41 | GLU166 [1.75], GLN192 [1.76], CYS44 [1.80] | 4.198 |
| STOCK1N-92347 | − 8.664 | − 635.89 | 4 | HIE41, THE190, GLN189, GLU166, CYS44 | THE190 [2.03] GLN189 [2.45], GLU166 [1.81] CYS44 [1.90] | 4.484 |
| STOCK1N-94719 | − 8.053 | − 637.69 | 3 | HIE41, THR190, GLN189, GLU166 | THR190 [1.89] GLN189 [2.11] GLU166 [1.80] | 4.491 |
| Lopinavir | − 8.052 | − 633.27 | 3 | GLU166, ASN142, GLN189 | GLU166 [2.44] ASN142[2.32] GLN189 [1.90] | 5.165 |
| STOCK1N-98135 | − 8.095 | − 638.92 | 4 | HIE41, THR190, GLN189, HIE164 | THR190 [2.42, 2.50] GLN189 [2.72] HIE164 [1.89] | 4.461 |
| STOCK1N-80093 | − 7.439 | − 628.46 | 6 | THR26, PHE140, ASN142, GLU166, HIE163, SER144 | THR26, PHE140 [2.13] ASN142 [1.85] GLU166 [1.99] HIE163 [1.78] SER144 [2.01] | 4.194 |
| STOCK1N-93501 | − 8.090 | − 637.48 | 2 | HIE41, GLN189, THR190 | GLN189 [1.83] THR190[2.50] | 4.280 |
| Ivermectin | − 5.889 | − 634.90 | 3 | GLU166, HIE183, ASN142 | GLU166 [2.13] HIE183 [1.82] ASN142 [2.23] | 4.308 |