S. No | Docked Compounds |
Dock Score |
Glide Energy (kcal/mol) |
Hydrogen Bond |
Ligand Atom |
Protein Atom |
H Bond Distance(Å) |
---|---|---|---|---|---|---|---|
1. | Quercetin-3-Sophroside | -9.66 | -49.29 | 7 | O | ASN33 :H | 2.06 |
H | ARG29: O | 2.03 | |||||
H | ARG29: O | 1.69 | |||||
H | ARG29: O | 2.36 | |||||
H | GLN8: O | 2.18 | |||||
O | LYS407: H | 2.33 | |||||
H | GLN: O | 2.18 | |||||
2. | 3,3,4,5,7-Pentahydroxyflavone | -7.25 | -34.16 | 4 | H | ARG29 :O | 1.88 |
H | HIS 409 :O | 2.04 | |||||
H | VAL6 :O | 2.28 | |||||
H | MET30 :O | 1.87 | |||||
3. | Quercetin USP (CRM Standard) | -7.20 | -34.07 | 4 | H | HIS409 :N | 2.04 |
H | VAL6 :O | 2.23 | |||||
H | ARG29 :O | 1.88 | |||||
O | MET30 :O | 1.89 | |||||
4. | Quercetin-3-0-B-Glucopyranoside | -7.11 | -34.07 | 6 | H | ASN33 :O | 1.81 |
O | ASN33 :H | 1.88 | |||||
H | ARG29 :O | 1.87 | |||||
H | ARG29 :O | 1.98 | |||||
O | GLN8 :H | 2.49 | |||||
H | GLY410 :O | 1.70 | |||||
5. | Tri(Monochloropivaloyl) Quercetin | -5.25 | -44.04 | 2 | H | ARG29 :O | 1.74 |
O | VAL6 :H | 2.31 | |||||
6. | 5-Morfolinhydroxyproxy Quercetin | -5.25 | -45.97 | 3 | H | ARG29 :O | 1.88 |
H | ARG29 :O | 1.71 | |||||
H | LYS4 :O | 2.13 | |||||
7. | Chloronaptoquinone Quercetin | -5.00 | -42.01 | 5 | H | VAL6 : O | 2.10 |
H | GLY410 :O | 2.12 | |||||
H | ARG29 :O | 2.32 | |||||
O | ARG29 :H | 2.12 | |||||
O | LYS463 : H | 2.07 | |||||
8. | Di(Tetracetylquinolyl) Quercetin | -4.01 | -61.24 | 5 | O | ARG29 :H | 2.01 |
H | ARG29: O | 2.28 | |||||
O | LYS5 : H | 1.97 | |||||
O | VAL6 :H | 2.49 | |||||
H | VAL6 :O | 1.76 | |||||
9. | Tetra(Acetylsalicyloyl) Quercetin | -4.4969 | -74.50 | 3 | O | TYR275 :O | 2.19 |
H | LYS5 :H | 2.07 | |||||
O | ASN33 :H | 2.30 | |||||
10. | Monoacetylferuloyl Quercetin | -4.30 | -74.45 | 3 | GLU3 :O | 1.58 | |
H | GLU60 :O | 2.01 | |||||
H | LYS4 : H | 2.02 | |||||
O | |||||||
11. | Diquercetin | -4.16 | -45.71 | 4 | H | GLU3 :O | 2.12 |
O | ASN33 :H | 2.10 | |||||
H | MET30 :O | 2.21 | |||||
H | ARG29 :O | 1.78 | |||||
12. | Monochloropivaloyl Quercetin | -3.10 | -39.56 | 4 | O | GLN8 :H | 2.10 |
H | ARG29 :O | 2.17 | |||||
H | GLY410 :O | 2.00 | |||||
H | ASN33 :O | 1.99 | |||||
13. | Pentaacetyl Quercetin | -3.10 | -39.56 | 2 | O | VAL6 : H | 2.07 |
H | VAL6 :O | 1.71 | |||||
O | ASN33 :H | 2.04 | |||||
14. | Monoacetyl-Di(Diacetylcaffeoyl) Quercetin | -2.89 | -50.89 | 3 | O | ARG29 :H | 2.12 |
H | LYS4 :O | 2.48 | |||||
H | ASN33 :H | 2.30 | |||||
15. | Tri(Trimethylgalloyl) Quercetin | -2.13 | -35.74 | 2 | O | LYS5 :H | 1.99 |
O | LYS5 :H | 2.22 | |||||
16. | Tri(Diacetylcaffeoyl) Quercetin | -2.01 | -38.60 | 1 | VAL6 :H | 2.05 | |
O | LYS5 :H | ||||||
17. | Quercetin-3-7,3,4 Tetramethylether(Reagent or Standard grade) | -1.68 | -34.40 | 3 | H | ARG29 :O | 1.83 |
O | GLN8 :H | 2.00 | |||||
O | VAL6 :H | 2.26 | |||||
18. | Di(Diacethylcaffeoyl)- Mono(Monoacetylcaffeoyl) Quercetin | 0.09 | -52.82 | 2 | O | GLN59 :H | 2.02 |
O | GLN8 :H | 2.16 | |||||
19. | Quercetin | -5.43 | -33.38 | 4 | H | ASN33 : O | 1.85 |
O | ASN33 :H | 1.96 | |||||
H | ARG29 :O | 1.85 | |||||
O | GLN8 :H | 1.87 |