Table 2: List of ligands with their docking score, glide energy, hydrogen bond and their inter site distance with their active sites.

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