Table 2.
Binding energy scores (AutoDock scores) of selected phytochemicals found in bael fruit extracts with HSULF-2.
| Molecule | Binding energy (kcal/mol) | RMSD/ub = 0 | RMSD/lb = 0 | Hydrogen bonds, pi-cation, pi-anion, and pi-sulfur | Hydrophobic interactions, alkyl/pi-alkyl |
|---|---|---|---|---|---|
| Marmesin | -8.5 | 0 | 0 | ARG-538 (3.36 Å), LYS-526 (3.73 Å), ARG-406 (2.87 Å), GLU-543 (3.76 Å), and ASP-661 (3.84 Å) | LYS-403, VAL-544, ILE-542, SER-539, LYS-528, CYS-455, MET-405, LYS-404, LYS-526, and LYS-525 |
| Marmelosin | -7.7 | 0 | 0 | CYS-455 (2.57 Å), MET-405 (5.29 Å, 5.74 Å), LYS-521 (3.25 Å, 3.50 Å), LYS-403 (3.59 Å), and GLN-612 (3.74 Å, 3.55 Å) | ARG-519, SER-411, LYS-525, LYS-526, LEU-615, VAL-544, LEU-522, and ARG-518 |
| Lupeol | -7.0 | 0 | 0 | TYR-531 (2.27 Å), ASN-103 (3.12 Å), TRP-118 (2.88 Å), and HIS-102 (2.91 Å) | ARG-533, ILE-377, SER-534, SER-536, ASP-376, and ARG-125 |
| Ascorbic acid | -4.9 | 0 | 0 | ARG-416 (2.12 Å), VAL-101 (3.06 Å), ASN-105 (3.27 Å), and GLU-450 (2. 76 Å) | TYR-107, GLY-417, TYR-451, GLU-415, and THR-453 |
| Psoralen | -6.9 | 0 | 0 | ARG-406 (3.36 Å), GLU-543 (3.49 Å, 3.90 Å), and LYS-526 (3.07 Å) | MET-405, LYS-525, LYS-526, VAL-544, and ARG-538 |
| Thiamine | -6.6 | 0 | 0 | ALA-449 (2.83 Å), CYS-446 (2.94 Å), and GLU-415 (2.39 Å) | HIS-102, CYS-446, ARG-416, GLU-450, and TYR-107 |
| Niacin | -5.2 | 0 | 0 | VAL-101 (2.48 Å), ASN-105 (3.47 Å), TYR-451 (2.88 Å), and ARG-416 (2.57 Å) | TYR-107, THR-453, GLU-415, and GLU-450 |