Table 4 Lead molecules identified based on the best docking scores, binding affinity calculations, and best superimposition with the natural substrate
Target | Compound name | Structure | Docking score/B.E. |
|---|---|---|---|
Rv2763c | CHEMBL432987 |
| Docking score = − 12.08 |
Rv2763c | CHEMBL2098242 |
| Docking score = − 10.28 |
Rv2763c | CHEMBL32039 (Tetroxoprim) |
| Docking score = − 10.19 |
Rv3607c | CSID:20211002 |
| Docking score = − 7.41 |
Rv3247c | CHEMBL3184131 |
| Dockingscore = − 11.55 |
Rv3247c | CHEMBL1467435 |
| Docking score = − 11.32 |
Rv3247c | CHEMBL20734 (Nemonapride) |
| Docking score = − 10.67 |
Rv3247c | ChEMBL219916 (Domperidone) |
| Docking score = − 9.17 |
Rv0321 | ChEMBL533912 |
| B.E. = − 9.3 |
Rv3048c | CHEMBL2098385 (From GSK open access compounds) |
| Docking score = − 9.01 |
Rv3048c | CSID:353848 |
| Docking score = − 7.41 |
Rv0098 | ChEMBL3037996 |
| B.E. = − 9.1 |
Rv0390 | ChEMBL217735 |
| B.E. = − 8.0 |
Rv0098 | ChEMBL3349754 |
| B.E. = − 8.6 |
Rv1094 | CHEMBL535116 |
| Docking score = − 6.79 |
Rv1094 | CHEMBL3302699 (Droxidopa) |
| Docking score = − 6.68 |
Rv2965c | CHEMBL2097847 |
| Docking score = − 6.92 |
Rv2361c | CHEMBL2098151 (From the set of GSK molecules) |
| Docking score = − 12.62 |
Rv0865 | ChEMBL255979 |
| B.E. = − 9.9 |
Rv0390 | ChEMBL76817 |
| B.E. = − 8.0 |
