Table 2.
Docking studies of drug-like molecules (ZINC compounds) with eight drug target proteins. The table shows the MolDock score, number of hydrogen bonds, and active site residues of target proteins with the respective ZINC compounds.
| Target Proteins | Position (x, y, z) | ZINC ID | MolDock Score | H-Bonds/Residues |
|---|---|---|---|---|
| Biotin protein ligase | 53.60, 18.59, 18.89 | ZINC4235426 | −176.846 | 7/Tyr182, Arg227, Arg125, and Arg122 |
| HPr kinase/phosphorylase | −60.93, 127.77, −83.27 | ZINC4235426 | −147.451 | 4/Lys259, Thr150, and Asn227 |
| ZINC4235924 | −137.549 | 7/Gly151, Thr150, Asn227, Lys258, Thr260, and Asn229 | ||
| Thymidylate kinase | 5.82, 10.91, 16.59 | ZINC4259578 | −139.656 | 3/Arg75, Arg97, and Arg110 |
| ZINC4235426 | −139.150 | 6/Arg75, Arg97, Glu106, Tyr105, and Glu42 | ||
| Phosphate acetyltransferase | 17.38, 20.45, 53.06 | ZINC4270981 | −134.847 | 2/Gln325, and Leu299 |
| UDP-N-acetylmuramoyl-L-alanyl-D-glutamate-L-lysine ligase | 99.73, 29.35, 28.72 | ZINC4235426 | −125.654 | 4/Tyr45, Thr46, Val47, and Glu155 |
| UTP-glucose-1-phosphate uridylyltransferase | −19.38, −1,2.96, −16.82 | ZINC428871 | −122.664 | 1/Leu110 |
| Fatty acid/phospholipid synthesis | 38.55, 51.23, 49.04 | ZINC4237105 | −130.756 | 1/Lys262 |
| Pantothenate synthetase | −6.64, −1.01, −43.92 | ZINC4235426 | −173.843 | 4/Met31, Gly148, His35, and Thr30 |