Table 4.
Docking result of drug Ketoconazole and LC-MS compounds from epicarp of B. aegyptiaca with Cytochrome P450 protein.
| S. no | Compound name | Dock score (kcal/mol) | Interacting residues | Bond length (Å) |
|---|---|---|---|---|
| Ketoconazole | −7.6 | Tyr 52, Tyr 120, His 369 | 1.96, 1.80, 2.16 | |
| 1. | Platyphylloside | −13.2 | Tyr 106, Lys 131, Pro 447, Phe 448, His 453(2), Phe 496 | 5.39, 1.82, 1.78, 2.24, 1.84, 2.17, 5.48 |
| 2. | (3E)-7-Hydroxy-3,7-dimethyl-3-octen-1-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside | −12.6 | Tyr 106, Tyr 120, His 365, Ser 366, Tyr 492 | 2.03, 2.36, 1.95, 1.63, 1.714 |
| 3. | 1,3,6-trihydroxy-5-methoxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one | −11.7 | Tyr 106, Tyr 120, Lys 131, His 453 | 4.28, 1.79, 2.16, 1.88 |
| 4. | 2-{[6-O-(beta-D-Glucopyranosyl)-beta-D-glucopyranosyl]oxy}-2-phenylacetamide | −11.2 | Pro 447(2), Phe 448, His 453, Ile 464 | 2.05,2.31, 1.94, 2.07, 2.03 |
| 5. | 5-hydroxy-7-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-2,2-dimethyl-7,8-dihydropyrano[3,2-g]chromen-6-one | −10.5 | – | – |
| 6. | 4-[(2-{[(2-Ethyl-2,3-dihydroxybutanoyl)oxy]methyl}phenyl)amino]-4-oxobutanoic acid | −10.1 | Tyr 106, Tyr 120, Ser 366(2), Arg 389, Phe 496 | 2.10, 2.15, 1.63, 2.44, 2.34, 5.37 |
| 7. | N-[2-(4-sec-Butyl-phenoxy)-4,5-dihydroxy-6-hydroxymethyl-tetrahydro-pyran-3-yl]-acetamide | −10.0 | Tyr 106, Tyr 120, His 453(2) | 5.02, 2.29, 1.71, 1.75 |
| 8. | Cortisol | −9.9 | Tyr 106, Ser 366 | 2.49, 2.13 |
| 9. | 2-[5-[2-[2-[5-(2-oxopropyl)oxolan-2-yl]propanoyloxy]butyl]oxolan-2-yl]propanoic acid | −9.2 | Tyr 106, Arg 369 | 2.17, 2.78 |
| 10. | Thelephoric acid | −9.0 | Leu 495 | 1.94 |
| 11. | Citreorosein | −8.8 | Tyr 106, Ser 366 | 2.09, 1.72 |
| 12. | 7-methoxy-9,10-dihydrophenanthrene-2,5-diol | −8.4 | Tyr 106, Ser 366 | 4.09, 1.84 |
| 13. | 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoic acid | −8.2 | Tyr 120, His 453(2) | 1.98, 1.75, 2.72 |
| 14. | Lycorine | −8.2 | Tyr 106, Ser 366, Leu 495 | 4.28, 2.00, 2.42 |
| 15. | 3-[(E)-2-(3-Hydroxyphenyl)vinyl]-5-methoxyphenol | −8.2 | Tyr 120, Leu 495 | 1.94, 1.74 |
| 16. | 11-eicosenoic acid | −8.1 | Tyr 120, His 453 | 1.81, 1.94 |
| 17. | Norepanorin | −8.1 | Tyr 106, Tyr 120 | 4.03, 2.09 |
| 18. | Deoxycytidine | −7.9 | Tyr 106(2), Ser 366 | 2.10, 5.37, 1.69 |
| 19. | Pentaleno[1,6a-c]pyran-9-carboxylic acid, 1,3,4,5,6,7,7a,9a-octahydro-4,6,6-trimethyl-3-oxo-, (4S,4aR,7aS,9aR) | −7.7 | Arg 369 | 4.57 |
| 20. | N-Acetylneuraminate | −7.7 | Ser 366, Leu 495 | 1.75, 1.89 |
| 21. | N-methylaurotetanine | −7.5 | His 453, Phe 496 | 2.03, 5.36 |
| 22. | Forchlorfenuron | −7.2 | Tyr 106, Tyr 120(2) | 5.33, 2.16, 2.20 |
| 23. | N-Acetyl Phenylalanine | −7.1 | Tyr 106 | 1.83 |
| 24. | Allocryptopine | −7.0 | – | – |
| 25. | Caffeate | −6.9 | Ser 366(2) | 1.99, 2.03 |
| 26. | Pulvinic acid | −6.8 | – | – |
| 27. | Adenosine | −6.8 | Tyr 106, Tyr 120, Ser 366 | 2.34, 2.61, 1.85 |
| 28. | N-Acetyl-D-Galactosamine | −6.7 | Tyr 106, Ser 366 | 2.10, 1.68 |
| 29. | N ∼ 5 ∼ -Carbamoyl-N ∼ 2∼-(phenylacetyl)ornithine | −6.7 | Tyr 106, His 453 | 4.06, 1.77 |
| 30. | Divaricatinic acid | −6.6 | Leu 495 | 2.16 |
| 31. | Glucosaminate | −6.2 | Tyr 120, Lys 131, His 453(2) | 1.69, 1.94, 2.04, 2.16 |
| 32. | 5-Chlorodivaricatinic acid | −6.1 | – | – |
| 33. | Aerugine | −5.9 | Tyr 120 | 2.07 |
| 34. | p-Coumaric acid | −5.9 | Ser 366 | 1.92 |
| 35. | Paraxanthine | −5.9 | Tyr 106, Leu 495 | 2.48, 1.81 |
| 36. | Phenylalanine | −5.4 | Tyr 106, Phe 496 | 2.19, 6.19 |
| 37. | Theobromine | −5.1 | Tyr 106(2), Phe 496 | 2.17, 4.80, 5.08 |
| 38. | Hexadecanoic acid | −5.0 | Tyr 120, His 453 | 2.08, 1.81 |
| 39. | Tetradecanoic acid | −4.3 | Tyr 120, His 453 | 2.03, 1.81 |