Table 2 Docking values of PA-824 and its novel analogues with the wild and mutant Ddn receptor
S.no. | Drug | Docking score with wild type receptor (kcal/mol) | Docking score with A76E mutant receptor (kcal/mol) | Structure of the analogues |
|---|---|---|---|---|
1 | PA-824 | −6.9 | −6.7 |
|
2 | Ligand 1 (glucose) | −7.6 | −7.0 |
|
3 | Ligand 2 (Nitroglucose) | −7.6 | −7.2 |
|
4 | Ligand 3 (Hydroxyl modification) | −6.3 | −6.3 |
|
5 | Ligand 4 (Biotin) | −7.1 | −6.7 |
|
6 | Ligand 5 (Cholestryl ester) | −8.3 | −6.9 |
|
7 | Ligand 6 (gati) | −8.4 | −8.1 |
|
8 | Ligand 7 (isoniazid) | −7.8 | −7.5 |
|
9 | Ligand 8 (Moxi) | −7.7 | −8.5 |
|
10 | Ligand 9 (PZA) | −7.2 | −7.2 |
|
11 | Ligand 10 (Trehalose) | −8.0 | −7.7 |
|
