TABLE 7.
XP-docking and binding free energy (kcal/moL) results of synthesized compounds (1–29) against E. coli ParE enzyme (Pdb.3FV5).
| Compound | Gscorea | Gevdwb | Gecoulc | Genergyd | Gemodele | ΔGbindf | ΔGcoug | ΔGcovh | ΔGlipoi | ΔGvdWj |
| 1 | –4.308 | –36.835 | –5.213 | –42.049 | –55.788 | –52.95 | –4.58 | 3.21 | –14.2 | –44.96 |
| 2 | –3.807 | –38.227 | –0.989 | –39.215 | –51.384 | –49.77 | –3.35 | 2.01 | –16.32 | –40.56 |
| 3 | –4.3 | –29.727 | –2.501 | –32.228 | –42.538 | –54.77 | –23.39 | 11.12 | –17.86 | –48.42 |
| 4 | –4.06 | –32.934 | –8.172 | –41.106 | –53.746 | –51.25 | 8.25 | –0.74 | –12.79 | –41.63 |
| 5 | –5.102 | –41.29 | –5.024 | –46.314 | –63.354 | –59.01 | –21.13 | 7.48 | –14.06 | –46.55 |
| 6 | –3.82 | –38.928 | –0.114 | –39.042 | –50.53 | –36.23 | 57.42 | –3.18 | –13.71 | –46.88 |
| 7 | –4.174 | –36.44 | –5.049 | –41.489 | –54.176 | –56.03 | –12.08 | 5.53 | –14.81 | –46.81 |
| 8 | –5.412 | –34.045 | –9.903 | –43.948 | –57.427 | –55.46 | –2.29 | –3.72 | –11.76 | –41.77 |
| 9 | –3.974 | –30.284 | –4.935 | –35.219 | –40.157 | –42.02 | 6.3 | –1.01 | –10.69 | –31.31 |
| 10 | –3.80 | –29.717 | –7.723 | –37.441 | –49.119 | –49.47 | –23.63 | 1.75 | –12.49 | –37.12 |
| 11 | –4.00 | –34.282 | –6.275 | –40.556 | –54.34 | –34.26 | 20.32 | 0.21 | –11.43 | –39.54 |
| 12 | –3.90 | –32.275 | –3.585 | –35.86 | –44.883 | –36.04 | 21.5 | –7.63 | –14.81 | –37.93 |
| 13 | –4.96 | –38.729 | –6.116 | –44.846 | –53.356 | –40.83 | 14.5 | –3.05 | –15.71 | –48.78 |
| 14 | –5.23 | –40.294 | –6.191 | –46.484 | –64.091 | –58.68 | –18.03 | 6.28 | –14.06 | –39.52 |
| 15 | –3.753 | –31.978 | –6.313 | –38.291 | –49.145 | –46.92 | 0.76 | 2.47 | –13.16 | –40.34 |
| 16 | –3.197 | –27.948 | –6.804 | –34.752 | –45.024 | –49.76 | 6.06 | –3.71 | –16.41 | –52.7 |
| 17 | –5.088 | –31.422 | –11.556 | –42.978 | –51.123 | –53.98 | 16.8 | 4 | –12.26 | –46.1 |
| 18 | –3.465 | –33.163 | –3.935 | –37.098 | –49.193 | –36.06 | 11.18 | 2.2 | –11.73 | –45.02 |
| 19 | –3.7 | –34.667 | –3.595 | –38.263 | –47.487 | –45.46 | 16.13 | –10.32 | –9.66 | –39.12 |
| 20 | –2.882 | –41.022 | –1.271 | –42.294 | –57.745 | –46.21 | –11.97 | 5.69 | –13.36 | –55.28 |
| 21 | –5.047 | –36.465 | –7.82 | –44.285 | –61.693 | –52.21 | 18.49 | –5.01 | –13.61 | –43.41 |
| 22 | –4.321 | –27.6 | –2.337 | –29.937 | –35.212 | –48.07 | 12.82 | –1.37 | –15.59 | –49.89 |
| 23 | –3.08 | –32.608 | –1.623 | –34.231 | –42.826 | –47.14 | 18.75 | –0.36 | –13.88 | –48.72 |
| 24 | –4.98 | –40.03 | –3.82 | –43.85 | –57.457 | –50.62 | 43.39 | –5.7 | –9 | –46.5 |
| 25 | –5.375 | –32.261 | –4.108 | –36.368 | –51.822 | –55.2 | –35.02 | 14.15 | –19.3 | –55.34 |
| 26 | –3.921 | –33.208 | –6.346 | –39.553 | –51.236 | –37.42 | 7.02 | –2.24 | –10.17 | –40.33 |
| 27 | –3.89 | –27 | –2.385 | –29.385 | –35.68 | –49.86 | 39.9 | –9.17 | –16.02 | –42.19 |
| 28 | –3.233 | –27.633 | –3.095 | –30.727 | –39.853 | –37.41 | 24.34 | –10.06 | –13.19 | –34.82 |
| 29 | –4.018 | –36.835 | –5.213 | –42.049 | –55.788 | –49.95 | –4.58 | 3.21 | –14.2 | –44.96 |
| Co-crystal | –7.603 | –45.989 | –10.429 | –56.417 | –93.24 | –54.4 | 28.04 | –11.91 | –10.88 | –52.99 |
aGlide score (kcal/mol).
bGlide van der Waals energy (kcal/mol).
cGlide ecoul (kcal/mol).
dGlide energy (kcal/mol).
eGlide emodel (kcal/mol).
fFree energy of binding (kcal/mol).
gCoulomb energy (kcal/mol).
hCovalent energy (kcal/mol).
iHydrophobic energy (kcal/mol).
jvan der Waals energy (kcal/mol).