Research Article
In Silico Insight into Potent of Anthocyanin Regulation of FKBP52 to Prevent Alzheimer’s Disease
Table 3
H-bond occupancy for FKBP (1Q1C) with six kinds of anthocyanin and FK506 for a simulation time of 20 ns.
| | Name | H-bond interaction | Occupancy |
| | FK506 | Tyr113:HH/O9 | 3.70% | | Tyr57:HH/O1 | 61.30% | | Tyr57:HH/O2 | 0.30% |
| | Delphinidin-3-glucoside | Asp72:OD1/H37 | 3.00% | | Asp68:OD1/H38 | 1.10% | | Asp68:OD2/H38 | 0.20% | | Glu85:O/H43 | 51.80% | | Arg73:HH12/O7 | 1.50% | | Arg73:HH21 | 2.30% | | Arg73:HH22/O7 | 99.40% | | Lys121:HZ/O9 | 28.20% | | Lys121:HZ2/O9 | 26.40% | | Lyd121:HZ3/O9 | 22.60% |
| | Petunidin-3-glucoside | Asp68:OD1/H45 | 2.80% | | Phe67:O/H45 | 2.30% | | Glu85:O/H56 | 100.00% | | Arg73:HH21/O22 | 1.10% | | Lys121:HZ1/O21 | 35.00% | | Lys121:HZ2/O21 | 43.90% | | Lys121:HZ3/O21 | 46.30% | | Trp90:HE1/O9 | 92.60% | | Tyr113:HH/O29 | 1.90% | | Tyr113:HH /O32 | 98.00% |
| | Cyanidin-3-glucoside | Ser69:O/H39 | 97.80% | | Tyr113:OH/H48 | 2.30% | | Glu85:O/H49 | 55.20% | | Pro120:O/H53 | 93.30% | | Arg73:HE/O17 | 0.10% | | Arg73:HH11/O17 | 16.40% | | Tyr113:HH/O27 | 0.40% | | Tyr57:HH/O27 | 2.40% |
| | Malvidin-3-glucoside | Tyr113:OH/H41 | 0.60% | | Tyr113:OH/H58 | 5.50% | | Glu85:O/H58 | 0.10% | | Arg73:HH12/O22 | 0.30% | | Arg73:HH21/O22 | 7.40% | | Arg73:HH22/O22 | 0.10% | | Tyr113:HH/O10 | 4.30% | | Tyr113:HH/O32 | 1.10% |
| | Peonidin-3-glucoside | Tyr113:OH/H44 | 59.3% | | Val86:O/H44 | 60.2% | | Tyr113:OH/H52 | 57.7% | | Val86:O/H52 | 4.1% | | Glu85:O/H53 | 95.8% | | Glu85:O/H54 | 2.3% | | Arg73:HH12/O2 | 0.30% | | Tyr113:HH/O29 | 0.30% | | Tyr57:HH/O18 | 0.10% |
| | Pelargonidin-3-glucoside | Asp68:OD1/H39 | 89.40% | | Asp68:OD2/H39 | 85.90% | | Tyr113:OH/H48 | 0.10% | | Glu85:O/H49 | 4.40% | | Arg73:HH21/O17 | 0.50% | | Arg73:HH22/O17 | 13.10% | | Lys121:HZ1/O17 | 1.70% | | Lys121:HZ2 /O17 | 8.40% | | Lys121:HZ3/O17 | 1.00% | | Tyr113:HH/O27 | 0.50% | | Tyr57:HH/O19 | 0.10% |
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H-bond occupancy cutoff: 2.5 .
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