Table 3.
MM-PBSA analysis of Ellagic acid, Naringin & Olaparib with PARP-1.
| Bioactive | VDWAALS | EEL | EPB | ENPOLAR | EDISPER | GGAS | GSOLV | GTotal |
|---|---|---|---|---|---|---|---|---|
| Ellagic acid | −1660.78 ± 6.58 | −15874.26 ± 42.68 | −3165.66 ± 30.74 | 1943.75 ± 4.84 | −1092.30 ± 4.57 | 274.96 ± 49.63 | −2314.21 ± 31.45 | −2039.24 ± 58.76 |
| Naringin | −1692.26 ± 7.3 | −15680.59 ± 46.05 | −3254.58 ± 35.44 | 1963.55 ± 4.49 | −1095.60 ± 3.96 | 475.92 ± 45.15 | −2386.63 ± 35.14 | −1910.71 ± 14.67 |
| Olaparib* | −1683.65 ± 6.88 | −15803.39 ± 42.21 | −3177.41 ± 31.60 | 1965.65 ± 4.67 | −1103.91 ± 6.43 | 387.98 ± 48.71 | −2315.67 ± 32.58 | −1927.69 ± 58.61 |
All the data are presented in mean ± SEM (n = 100) and unit for each parameter is Kcal/mol.