Table 1 Information about 20 ligands.
From: Novel inhibitors of the (VIBVN) NAT protein identified through pharmacophore modeling
ID | Docking_Score (kcal/mol) | MM/GBSA (kcal/mol) | Strain energy (kcal/mol) | Aromatic carbons (number) |
|---|---|---|---|---|
AF-399-13806047 | − 8.6 | − 59.81 | 6.72 | 3.00 |
AF-399-13909156 | − 8.2 | − 48.58 | 2.30 | 2.00 |
AF-399-42679396 | − 8.0 | − 45.05 | 4.55 | 2.00 |
AG-205-36710025 | − 8.0 | − 43.42 | 2.05 | 3.00 |
AG-205-36953353 | − 9.3 | − 57.06 | 5.54 | 1.00 |
AG-670-34811031 | − 8.2 | − 45.70 | 0.97 | 2.00 |
AH-487-15274472 | − 8.3 | − 57.80 | 6.17 | 2.00 |
AH-487-40687107 | − 8.5 | − 50.09 | 6.97 | 2.00 |
AH-487-41186996 | − 8.9 | − 45.80 | 1.83 | 3.00 |
AK-968-11563024 | − 8.1 | − 47.85 | 4.96 | 1.00 |
AK-968-40605601 | − 8.2 | − 45.08 | 8.92 | 2.00 |
AK-968-41017295 | − 8.3 | − 56.93 | 5.68 | 1.00 |
AN-153-12399121 | − 8.8 | − 53.53 | 9.24 | 2.00 |
AN-329-15332092 | − 8.1 | − 62.69 | 6.38 | 1.00 |
AN-329-41044423 | − 8.1 | − 42.21 | 6.46 | 2.00 |
AN-329-42685695 | − 8.2 | − 54.84 | 1.41 | 3.00 |
AN-648-14354004 | − 8.3 | − 47.68 | 6.05 | 3.00 |
AN-919-15529089 | − 8.5 | − 54.15 | 1.75 | 1.00 |
AN-988-40680384 | − 8.1 | − 51.87 | 8.65 | 1.00 |
AO-299-15047104 | − 8.1 | − 56.64 | 3.62 | 1.00 |
