Table 1: Docking scores (kcal/mol) of Hit ligands from Clerodendrum volubile docked against CYP2E1 protein of Cytochrome P450.
|
S/N |
PUBCHEM ID |
COMPOUNDS NAME |
DOCKING SCORE |
MMGBSA ∆ d BIND |
|
1. |
5280450 |
cis , cis -linoleic acid |
-10.746 |
-63.43 |
| 2. |
26612 |
3-hydroxydecanoic acid |
-10.203 |
-24.26 |
| 3. |
13849 |
n-pentadecanoic acid |
-9.974 |
-44.63 |
| 4. |
985 |
palmitic acid |
-9.177 |
-56.88 |
| 5. |
119838 |
3,5-dihydroxy-6-methyl-2,3-dihydro-4H-pyran-4-one |
-8.447 |
-38.52 |
| 6. |
7478 |
p -anisic acid |
-7.56 |
-33.41 |
| 7. |
445154 |
Resveratrol |
-6.472 |
-41.24 |
| 8. |
481107206 |
α -monostearin |
-6.466 |
-51.05 |
| 9. |
31292 |
stearamide |
-6.334 |
-25.27 |
| 10. |
5367459 |
2-hydroxy-1-(hydroxymethyl) ethyl (9 E ,12 E ,15 E )-9,12,15-octadecatrienoate |
-5.865 |
-50.18 |
| 11. |
798 |
2,3-benzopyrrole |
-5.493 |
-13.33 |
| 12. |
5280590 |
methyl elaidate |
-5.423 |
-41.18 |
| 13. |
188323 |
cirsimaritin |
-5.354 |
-8.1 |
| 14. |
753 |
glycerol |
-5.283 |
-16.83 |
| 15. |
5280442 |
acacetin |
-5.024 |
-22.92 |
| 16. |
5363758 |
3-[(2 E )-2,4-pentadienyl]-2,4-pentanedione |
-4.939 |
-33.94 |
| 17. |
69421 |
palmitic amide |
-4.896 |
-44.54 |
| 18. |
164174842 |
α -glyceryl linolenate |
-4.895 |
-40.75 |
| 19. |
164174842 |
α -glyceryl linolenate |
-4.895 |
-40.75 |
| 20. |
12366 |
palmitic acid, ethyl ester |
-4.773 |
-35.5 |
| 21. |
49862999 |
glycerol α -monoacetate |
-4.596 |
-23.48 |
| 22. |
5319706 |
linolenic acid, methyl ester |
-4.019 |
-40.51 |
| 23. |
8181 |
palmitic acid, methyl ester |
-3.994 |
-34.05 |
| 24. |
5283387 |
oleamide |
-3.951 |
-39.6 |
| 25. |
5284421 |
linoleic acid, methyl ester |
-3.894 |
-32.61 |
| 26. |
17785621 |
n-propyl decyl ether |
-3.858 |
-20.85 |
| 27. |
5350 |
Sulforaphane |
-3.767 |
-26.74 |
| 28. |
5365074 |
(11E)-10,13,13-trimethyl-11-tetradecyl acetate |
-3.655 |
-34.08 |
| 29. |
7476 |
p -acetylanisole |
-3.565 |
-20.31 |
| 30. |
10783 |
chlormethiazole |
-3.47 |
-12.37 |
| 31. |
5370052 |
3-oxo-.alpha.-ionol |
-3.266 |
-10.06 |
| 32. |
119838 |
3,5-dihydroxy-6-methyl-2,3-dihydro-4H-pyran-4-one |
-3.265 |
-16.62 |
| 33. |
537123 |
1-(6-oxabicyclo[3.1.0]hex-1-yl) ethanone |
-3.165 |
-19.38 |
| 34. |
181561 |
5-methoxypyrrolidin-2-one |
-3.087 |
-24.37 |
| 35. |
27209 |
(2,6,6-trimethyl-2-hydroxycyclohexylidene) acetic acid lactone |
-3.046 |
4.95 |
| 36. |
556188 |
tricyclo[5.2.1.0(1,5)]decane-8,9-diol |
-2.902 |
8.66 |
| 37. |
557353 |
2-oxaadamantan-6-ol |
-2.328 |
16.76 |
| 38. |
91693822 |
fumaric acid, 2-dimethylamino ethyl heptadecyl ester |
-1.872 |
-3.59 |
| 39. |
5363508 |
(2Z,6 E )-10,11-dihydroxy-3,7,11-trimethyl-2,6-dodecadienyl acetate |
-1.84 |
-38.24 |
| 40. |
29075 |
nonadec-1-ene |
-1.049 |
-33.73 |
| 41. |
23217 |
1-heptadecene |
-0.012 |
-32.71 |
| 42. |
5541 |
fungacetin |
0.141 |
-10.75 |
| 43. |
5205941 |
2,3- bis (1-methylallyl)pyrrolidine |
1.653 |
-20.27 |
| 44. |
91693822 |
fumaric acid, 2-dimethylamino ethyl heptadecyl ester |
4.051 |
-37 |