Table 4.
Molecular docking results are indicated with dock score for the flavonoids and phenolic acids against different serum proteins.
| Ligand Name | Dock Score | Bond Formation | Chain | Interacting Amino Acids |
|---|---|---|---|---|
| Human C-Reactive Protein | ||||
| Catechin | 62.693 | 2(H-bond),1(Pi-sigma) | Chain A | ALA92, VAL94, ASP112 |
| Epicatechin | 60.268 | 3(H),1(Pi-alkyl), 1(carbon-H) | Chain A | PHE39, THR41, SER44, TYR49, TRP67, TYR73, THR90, VAL91, ALA92, VAL94, ASP112, VAL111 |
| Ferulic acid | 55.343 | 6(H),1(Pi-sigma),1(Pi-alkyl), 2(carbon-H) | Chain A | TYR49, TYR73, ALA92, VAL94, ASP112 |
| Caffeic acid | 53.062 | 2(H),1(Pi-alkyl),2(carbon-H) | Chain A | TYR73, VAL89, ALA92, VAL94, ASP112 |
| Quercetin | 58.609 | 6(H),2(Pi-Pi),1(Pi-alkyl),1(carbon-H) | Chain A | PHE39, THR41, SER44, TYR49, TRP67, THR90, GLU88, VAL94, ASP112 |
| Human Serum Albumin | ||||
| Catechin | 53.679 | 2(H),1(Pi-Pi),2(Pi-alkyl),3(carbon-H) | Chain A | ILE142,HIS146,PHE157,TYR161,ARG186, GLY189 |
| Epicatechin | 53.033 | 2(H),2(Pi-Pi),1(Pi-alkyl),1(Pi-sigma) | Chain A | ILE142, HIS146, PHE149, TYR161, ARG186, GLY189, LEU115 |
| Ferulic acid | 39.165 | 1(Pi-Pi),1(Pi-alkyl) | Chain A | ILE142, PHE157 |
| Caffeic acid | 36.825 | 3(Pi-Pi),1(Pi-alkyl),1(Van der Waals) | Chain A | ILE142, PHE157, HIS146, GLY189, LYS190 |
| Quercetin | 51.170 | 2(H),1(Pi-Pi),1(Pi-alkyl),1(carbon-H), 1(Pi-sigma) | Chain A | ILE142, HIS146, PHE149, TYR161, ARG186, GLY189 |
| Human glutathione peroxidase 3 (GPX3) | ||||
| Epicatechin | 103.364 | 2(H),1(Pi-Pi),3(Pi-alkyl) | Chain A | LEU46, TYR53, GLN86, ALA90 |
| Ferulic acid | 82.449 | 1(Pi-Pi),1(Pi-alkyl), 1(carbon-H) | Chain A | TYR53, ALA90, ASN131 |
| Caffeic acid | 83.956 | 1(Pi-Pi),1(Pi-alkyl), 1(carbon-H) | Chain A | TYR53, ALA90, ASN131 |
| Quercetin | 102.459 | 1(amide-Pi),2(Pi-alkyl), 1(Pi-lone), 1(Van der Waals) | Chain A | ALA90, ASN131, LEU46, PHE132, GLN133 |
| Human Fibrinogen | ||||
| Ferulic acid | 95.517 | 2(H),1(Pi-amide),1(Pi-S), 1(carbon-H) | Chain J (α), Chain I (β), chain L (γ) | CYS19, PRO20, THR21, THR22, CYS45 |
| Caffeic acid | 95.095 | 3(H),1(Pi-amide),1(Pi-S), 1(carbon-H),1(Van der Waals) | Chain J (α), Chain H (β), Chain L (γ) | CYS19, THR22, CYS45, THR78, PRO77 |