Table 2. Induced Fit Docking of selected dietary phytochemicals.
Induced Fit Docking was carried out for top 15 flavonoids, which show greater glide energy, docking score, hydrogen bond interactions and the distance between donor and acceptor. Flavonoids like theaflavine, (-) - epicatechin 3-gallate, tamarixetin, rutin and quercetin exhibit higher glide energy and docking score. These flavonoids exhibit strong inter- and intramolecular interactions with drug-binding pocket residues in the TMD region of P-gp.
| S. No. | Pubchem ID | Compound Name | Glide Energy (Kcal/mol) | Docking score (Kcal/mol) | Hydrogen Bond Interactions | Distance between donor and acceptor (Å) |
|---|---|---|---|---|---|---|
| 1 | 114777 | Theaflavine | -73.46 | -7.77 | GLN-725 (N-H…O) | 3.24 |
| TYR-950 (O-H…O) | 3.43 | |||||
| GLY-62 (O-H…O) | 3.28 | |||||
|
| ||||||
| 2 | 14284594 | (-)-Epicatechin 3-gallate | -56.50 | -7.75 | GLN-347 (O-H…O) | 2.88 |
| ILE-340 (O-H…O) | 2.99 | |||||
| TYR-118 (O-H…O) | 2.90 | |||||
|
| ||||||
| 3 | 5483811 | Tamarixetin | -55.97 | -6.60 | GLN-195 (N-H…O) | 3.39 |
| GLN-946 (N-H…O) | 3.11 | |||||
| MET-986 (O-H…O) | 2.93 | |||||
| GLN-990 (O-H…O) | 2.82 | |||||
| GLN-990 (O-H…O) | 2.92 | |||||
| TYR-950 (O-H…O) | 3.34 | |||||
|
| ||||||
| 4 | 5280805 | Rutin | -54.08 | -7.39 | GLN-347 (O-H…O) | 2.55 |
| GLY-62 (O-H…O) | 3.43 | |||||
| GLN-195 (N-H…O) | 2.98 | |||||
| ILE-340 (O-H…O) | 2.90 | |||||
| LEU-65 (N-H…O) | 3.08 | |||||
| TYR-950 (O-H…O) | 3.02 | |||||
| GLN-946 (N-H…O) | 3.29 | |||||
|
| ||||||
| 5 | 5280343 | Quercetin | -51.12 | -7.45 | ASN-721 (O-H…O) | 2.84 |
| SER-766 (O-H…O) | 2.76 | |||||
|
| ||||||
| 6 | 108065 | Proanthocyani din | -46.95 | -8.10 | ASN-721 (N-H…O) | 3.12 |
| ASN-721 (O-H…O) | 2.94 | |||||
| GLN-725 (N-H…O) | 3.32 | |||||
| MET-986 (O-H…O) | 2.81 | |||||
| LEU-339 (O-H…O) | 3.07 | |||||
|
| ||||||
| 7 | 5280804 | Isoquercitrin | -45.31 | -6.51 | GLN-347 (O-H…O) | 2.78 |
| ILE-340 (O-H…O) | 3.44 | |||||
| PHE-983 (O-H…O) | 2.84 | |||||
|
| ||||||
| 8 | 5281672 | Myricetin | -43.38 | -7.19 | ILE -306 (O-H…O) | 2.85 |
| ASN-721 (N-H…O) | 3.19 | |||||
| ASN-721 (O-H…O) | 3.20 | |||||
|
| ||||||
| 9 | 65064 | (-)-Epigallocatech in gallate | -41.73 | -6.98 | GLN-725 (N-H…O) | 2.89 |
| GLN-990 (O-H…O) | 2.76 | |||||
| TYR-310 (O-H…O) | 2.89 | |||||
|
| ||||||
| 10 | 5281670 | Morin | -40.27 | -7.19 | GLN-990 (O-H…O) | 3.28 |
| GLN-725 (N-H…O) | 3.05 | |||||
|
| ||||||
| 11 | 440832 | Pelargonidin | -37.94 | -8.86 | TYR-307 (O-H…O) | 2.98 |
| GLN-725 (N-H…O) | 3.12 | |||||
| GLN-990 (O-H…O) | 2.76 | |||||
|
| ||||||
| 12 | 72277 | Epigallocatech in | -34.89 | -7.08 | GLN-990 (O-H…O) | 2.72 |
| GLN-990 (O-H…O) | 2.89 | |||||
|
| ||||||
| 13 | 5281654 | Isorhamnetin | -32.81 | -7.05 | TYR-953 (O-H…O) | 2.99 |
|
| ||||||
| 14 | 10621 | Hesperidin | -32.13 | -6.65 | GLN-990 (O-H…O) | 2.77 |
| GLN-347 (N-H…O) | 2.86 | |||||
| GLN-347 (N-H…O) | 3.00 | |||||
| GLN-195 (N-H…O) | 2.86 | |||||
| GLN-195 (O-H…O) | 3.14 | |||||
| GLN-946 (N-H…O) | 3.02 | |||||
| GLN-946(O-H…O) | 3.31 | |||||
| TYR-950 (O-H…O) | 3.10 | |||||
|
| ||||||
| 15 | 969516 | Curcumin | -24.00 | -5.79 | GLN-725 (N-H…O) | 2.88 |
| ASN-721 (N-H…O) | 3.14 | |||||