Table 3.
Binding free energies of the α-glucosidase protein and selected potential bioactive compound complexes.
| C. No | MM/GBSA Model | MM/PBSA Model | ||||||
|---|---|---|---|---|---|---|---|---|
| 5 | VDWAALS | −33.8515 | 2.3527 | 0.2353 | VDWAALS | −33.8515 | 2.3527 | 0.2353 |
| EEL | −44.2017 | 85.0494 | 0.5049 | EEL | −44.2017 | 5.0494 | 0.5049 | |
| EGB | −56.4345 | 4.7492 | 0.4749 | EPB | 71.4721 | 6.3198 | 0.6321 | |
| ESURF | −4.6737 | 0.3065 | 0.0306 | ENPOLAR | −3.9887 | 0.1867 | 0.0187 | |
| EDISPER | 0 | 0 | 0 | |||||
| ΔG gas | −78.0531 | 5.3641 | 0.5364 | ΔG gas | −78.0531 | 5.3641 | 0.5364 | |
| ΔG solv | 51.7608 | 4.6677 | 0.4668 | ΔG solv | 67.4834 | 6.2590 | 0.6259 | |
| ΔTOTAL | −26.2923 | 2.3706 | 0.2371 | ΔTOTAL | −10.5697 | 4.2572 | 0.4257 | |
| 14 | VDWAALS | −26.1053 | 1.7151 | 0.1715 | VDWAALS | −26.1053 | 1.7151 | 0.1715 |
| EEL | −14.9926 | 4.3080 | 0.4308 | EEL | −14.9926 | 4.3080 | 0.4308 | |
| EGB | 25.7016 | 4.7242 | 0.4724 | EPB | 28.1595 | 5.1235 | 0.5123 | |
| ESURF | −2.9626 | 0.1831 | 0.0183 | ENPOLAR | −2.4337 | 0.0970 | 0.0097 | |
| EDISPER | 0 | 0 | 0 | |||||
| ΔG gas | −41.0979 | 5.3198 | 0.5320 | ΔG gas | −41.0979 | 5.3198 | 0.5320 | |
| ΔG solv | 22.7391 | 4.6019 | 0.4602 | ΔG solv | 25.7258 | 5.0694 | 0.5069 | |
| ΔTOTAL | −18.3588 | 1.6221 | 0.1622 | ΔTOTAL | −15.3721 | 2.0689 | 0.2069 | |
Where 5 = dihydrocatalpol, 14 = leucosceptoside A.