Table 2. Docking scores (binding affinity) obtained from AutoDock vina and Molegro Virtual Docker
Compounds | Tyrosinase (2Y9X) | Elastase (7EST) | Keap1 (4L7B) |
AutoDock vina (kcal/mol) | MolDock score | AutoDock vina (kcal/mol) | MolDock score | AutoDock vina (kcal/mol) | MolDock score |
Control | −6.291 | −117.761 | −7.791 | −159.534 | - | - |
GPA | −5.787 | −136.593 | −5.906 | −123.292 | −7.332 | −142.663 |
GNP | −5.706 | −89.3623 | −4.802 | −84.4652 | −6.829 | −94.3235 |
GPS | −5.900 | −124.877 | −5.776 | −131.052 | −7.382 | −144.97 |
GGB | −7.158 | −183.568 | −6.747 | −169.962 | −9.015 | −182.042 |
GDS | −6.088 | −130.623 | −5.586 | −128.839 | −7.555 | −134.321 |
SME | −6.527 | −128.855 | −5.93 | −113.334 | −7.695 | −132.486 |
HGP | −7.503 | −130.287 | −7.376 | −147.642 | −8.267 | −143.368 |
CGG | −8.234 | −181.803 | −7.908 | −180.229 | −9.6 | −203.344 |
FGP | −7.471 | −192.927 | −7.716 | −186.736 | −9.89 | −221.039 |
JAF | −6.463 | −123.677 | −5.937 | −117.562 | −7.881 | −124.868 |
JAD | −5.750 | −113.253 | −5.579 | −113.645 | −7.266 | −136.266 |
JAB | −6.337 | −125.235 | −5.908 | −115.672 | −8.505 | −134.002 |
JAJ | −6.950 | −121.767 | −6.220 | −114.102 | −7.543 | −121.284 |
JOD( | −5.962 | −84.7356 | −4.564 | −73.8951 | −5.902 | −74.8148 |
GDA | −5.448 | −104.417 | −4.331 | −93.1263 | −5.761 | −96.7116 |
PCA | −6.544 | −121.496 | −6.324 | −123.975 | −7.185 | −131.141 |
JAH | −7.540 | −153.397 | −6.675 | −156.559 | −9.26 | −168.214 |
CCC | −5.576 | −81.5037 | −4.363 | −67.4353 | −5.746 | −68.8365 |
JAA | −6.891 | −121.386 | −6.226 | −115.938 | −7.629 | −120.537 |
JSC | −7.736 | −161.336 | −7.577 | −163.887 | −8.588 | −172.457 |
MDJ | −5.443 | −99.8238 | −5.286 | −110.079 | −5.727 | −112.047 |
HEA | −5.695 | −98.4599 | −5.438 | −108.31 | −6.357 | −113.148 |
RUT | −8.049 | −175.57 | −8.155 | −178.454 | −10.573 | −182.62 |
QBG | −6.407 | −139.312 | −6.876 | −145.485 | −8.489 | −167.348 |
CCT | −6.435 | −104.981 | −6.617 | −109.428 | −7.693 | −133.75 |
CRA | −6.811 | −206.85 | −7.605 | −240.501 | −8.02 | −240.031 |
QNA | −5.829 | −91.9463 | −4.768 | −84.8125 | −6.762 | −85.0865 |
TOG | −5.757 | −129.318 | −5.298 | −126.23 | −6.494 | −132.983 |
HEG | −5.992 | −119.991 | −5.706 | −122.731 | −7.28 | −140.873 |
CQA | −6.853 | −123.629 | −6.637 | −132.161 | −8.263 | −134.22 |
PTA | −5.946 | −82.1807 | −5.102 | −77.667 | −6.043 | −71.5167 |
CGA | −7.067 | −130.639 | −6.305 | −135.724 | −8.764 | −160.314 |
DQA | −8.295 | −179.461 | −6.829 | −167.728 | −10.474 | −203.008 |
LLA | −5.567 | −126.156 | −5.138 | −120.987 | −5.878 | −118.694 |
PDA( | −4.703 | −103.059 | −3.959 | −100.763 | −5.087 | −102.984 |
LNA | −5.762 | −122.852 | −4.766 | −117.024 | −5.78 | −118.83 |
AUA | −7.475 | −115.992 | −7.582 | −103.289 | −8.168 | −127.449 |
PMA | −4.806 | −116.483 | −4.329 | −103.921 | −5.629 | −110.638 |
EPA | −4.934 | −118.277 | −4.540 | −117.628 | −5.561 | −114.868 |