Table 3 Binding free energy calculation using Prime/MM-GBSA approach
Compd | MMGBSA_dG_Bind | MMGBSA _dG_Bind_ Coulomb | MMGBSA _dG_Bind_ Covalent | MMGBSA_dG_Bind Hbond | MMGBSA _dG_Bind_ Lipo | MMGBSA_dG_Bind_vdW |
|---|---|---|---|---|---|---|
T4_Cyclocurcumin | − 36.0315 | − 31.6404 | 8.0570 | − 0.1385 | − 11.6120 | − 28.1951 |
N1_Andrographolide | − 34.6766 | − 28.4227 | 6.9893 | − 1.9077 | − 4.4014 | − 28.5162 |
N7_diOHdiOMeflavone | − 50.6953 | − 41.1895 | 1.6877 | − 1.5594 | − 8.5302 | − 26.2631 |
T1_Curcumin | − 50.3408 | − 18.0802 | 1.5801 | − 2.6563 | − 11.9153 | − 42.2597 |
T3_BisdeOMecurcumin | − 43.5559 | − 22.2542 | − 1.599 | 0.5231 | − 11.2505 | − 35.4184 |
T2_Demethoxycurcumin | − 38.7071 | − 9.1482 | 6.6291 | − 1.3511 | − 11.0807 | − 42.2478 |
T7_Curcuphenol | − 26.1402 | − 11.4548 | 14.9959 | 0.0274 | − 17.0435 | − 27.3193 |
N3_14deoxy12OHandrographolide | − 29.3622 | − 5.8525 | − 9.0786 | 0.1215 | − 10.4797 | − 33.9966 |
T6_Curlone | − 22.3669 | − 23.7502 | 2.6632 | − 0.3572 | − 9.3057 | − 17.1282 |
N2_14deoxyandrographolide | − 39.6148 | − 17.6018 | 7.7512 | − 1.4333 | − 14.1630 | − 35.8594 |
T5_Turmerone | − 24.1033 | 14.8710 | − 12.9950 | 3.1283 | − 8.2392 | − 37.1469 |
N8_cinnamateester | − 30.7961 | 6.1548 | 1.5202 | 0.4830 | − 10.6485 | − 41.1941 |
N5_Stigmasterol | − 31.5416 | 18.6211 | − 6.1436 | 2.5054 | − 15.3476 | − 41.7355 |
N6_βSitosterylfattyacidesters | 1.1272 | 27.1428 | − 0.7667 | 3.0617 | − 5.4991 | − 29.3366 |
N4_betaSitosterol | − 25.0588 | − 5.7182 | 1.8587 | 1.9414 | − 10.8267 | − 31.8647 |
Hydroxychloroquine (std) | − 26.9975 | − 4.9621 | 2.1824 | 0.0011 | -9.2894 | − 33.0622 |