Table 1.
Induced fit docking of selected flavonoids
| Proteins | Flavonoids | Docking score/energy (kcal/mol) | Hydrogen bond interactions | Distance between donor and acceptor (Å) | No. of hydrogen bond |
|---|---|---|---|---|---|
| 2E7A (TNF-α) | 3,4,5-Trihydroxy benzoic acid (Gallic acid) | − 6.72943 | TYR119 (O–H….O) | 2.80 | 3 |
| TYR261 (O–H….O) | 2.76 | ||||
| ILE58 (O….O) | 2.35 | ||||
| Madecassic acid | − 9.85743 | TYR115 (O–H….O) | 2.51 | 3 | |
| SER245 (O….O) | 2.90 | ||||
| GLN149 (O….O) | 3.02 | ||||
| Hexadecanoic acid, ethyl ester (Palmitic acid) | − 7.6138 | ILE208 (O….N) | 3.30 | 1 | |
| 1FOS (AP-1) | Pantothenic acid (vitamin B5) | − 7.31009 | ARG159 (N….O) | 2.22 | 6 |
| THR162 (O….O) | 2.18 | ||||
| ARG285 (N….O) | 2.61 | ||||
| ARG285 (N….O) | 2.68 | ||||
| ARG401 (N….O) | 3.00 | ||||
| ARG401 (N….O) | 2.57 | ||||
| 3,4,5-Trihydroxy benzoic acid (Gallic acid) | − 6.13536 | GLN166 (N….O) | 3.00 | 7 | |
| THR352 (O….O) | 2.36 | ||||
| ARG401 (N….O) | 2.98 | ||||
| ARG404 (N….O) | 2.80 | ||||
| GLU356 (O….O) | 2.53 | ||||
| ASP170 (O….O) | 3.02 | ||||
| GLN349 (O….O) | 2.76 | ||||
| Hexadecanoic acid, ethyl ester (Palmitic acid) | − 6.43068 | THR306 (O….Cl) | 2.98 | 1 | |
| 1SVC (NF-κB) | 3,4,5-Trihydroxy benzoic acid (Gallic acid) | − 7.01477 | VAL61 (N….O) | 2.86 | 6 |
| HIS112 (N….O) | 3.05 | ||||
| SER113 (O….O) | 2.71 | ||||
| VAL145 (N….O) | 2.77 | ||||
| ARG157 (N….O) | 2.61 | ||||
| LEU143 (O….O) | 2.76 | ||||
| Hexadecanoic acid, ethyl ester (Palmitic acid) | − 8.72394 | PRO51 (C….Cl) | 2.99 | 3 | |
| SER237 (C….Cl) | 3.59 | ||||
| VAL85 (N….Cl) | 3.16 |