Table 1.
Molecular docking parameters and protein targets.
| Protein | PDB ID | Grid Box Centre Coordonates | Grid Box Size | Conformers Generated per Ligand |
|---|---|---|---|---|
| Isoleucyl-tRNA synthetase (IARS) | 1JZQ | center_x = −26.7358277569 center_y = 6.92671107775 center_z = −27.8259282538 |
size_x = 19.8110325702 size_y = 19.2750015157 size_z = 15.5426417959 |
10 |
| DNA gyrase | 1KZN | center_x = 19.4639026798 center_y = 31.387371307 center_z = 36.3586907625 |
size_x = 13.8319651582 size_y = 20.5700336941 size_z = 21.360339073 |
10 |
| Dihydropteroate synthase (DHPS) | 2VEG | center_x = 31.8624471237 center_y = 49.6265167401 center_z = 1.88555734697 |
size_x = 13.8319651582 size_y = 14.65456219 size_z = 14.9994242074 |
10 |
| D-alanine: D-alanine ligase (Ddl1) | 2ZDQ | center_x = 48.3562458265 center_y = 18.8505150195 center_z = −1.46703160733 |
size_x = 18.0967836094 size_y = 8.89317511714 size_z = 9.35800790526 |
10 |
| Type IV topoisomerase | 3RAE | center_x = −34.0399241986 center_y = 68.8943424518 center_z = −24.2150819768 |
size_x = 18.0967836094 size_y = 14.65456219 size_z = 18.0726700658 |
10 |
| Dihydrofolate reductase (DHFR) | 3SRW | center_x = −5.43716183713 center_y = −31.0341681565 center_z = 5.38290214414 |
size_x = 14.8382078869 size_y = 12.9264417759 size_z = 11.0341937468 |
10 |
| DNA gyrase subunit B | 3TTZ | center_x = 15.5996662331 center_y = −18.1561399124 center_z = 7.09296891151 |
size_x = 16.9958735218 size_y = 14.685112087 size_z = 12.2001752611 |
10 |
| Penicillin binding protein 1a (PBP1a) | 3UDI | center_x = 34.9424942577 center_y = 1.47896841514 center_z = 9.89373816917 |
size_x = 25.0 size_y = 12.4533701393 size_z = 21.6899971175 |
10 |
| Lipoxygenase | 1N8Q | center_x = 22.362960394 center_y = 1.27287112362 center_z = 20.265022301 |
size_x = 12.3991873959 size_y = 10.6627584168 size_z = 12.0420500164 |
10 |
| CYP2C9 | 1OG5 | center_x = −19.8236696285 center_y = 86.6979336918 center_z = 38.2757994523 |
size_x = 12.397236391 size_y = 11.6533632259 size_z = 11.6533632259 |
10 |
| NADPH-oxidase | 2CDU | center_x = 18.9974990948 center_y = −5.67040299733 center_z = −1.71861856213 |
size_x = 13.9673646775 size_y = 15.0103503874 size_z = 18.8052690382 |
10 |
| Xanthine oxidase | 3NRZ | center_x = 37.4736743805 center_y = 19.3078554887 center_z = 18.1521505909 |
size_x = 7.33311695257 size_y = 10.3360607773 size_z = 9.12399788674 |
10 |