Table 2.
Summary of reference and flavonoids compounds aganist ACE II with binding energy and interacted residues in the ACE-II binding site
| Ligand Number | Ligand Name | Binding Energy (kcal/mol) | Ki (μM) | ACE II residues interacting with ligands |
|---|---|---|---|---|
|
MLN-4760 Referans ligand |
((S,S)-2-{1-Carboxy-2-[3-(3,5-dıchloro-benzyl)-3 h-ımıdazol-4-Yl]-ethylamıno}-4-methyl-pentanoic acid) | − 7.24 | Arg273, Phe274, His345, Pro346, Thr347, Ala348, Trp349, Thr371, His374, Glu375, His378, His401, Phe504, His505, Tyr510, Tyr515 | |
| 1 | Caffeic acid (3,4-dihyroxycinnamic acid) | − 5.53 | 88.12 | Arg273, His345, Pro346, Thr347, Ala348, His374, Glu375, His378, Phe504, His505, Tyr515 |
| 2 | Caffeic acid phenethyl ester (Caffeic acid 2-phenylethyl ester; β-Phenylethyl caffeate) (2-Phenylethyl (2E)-3-(3,4-dihydroxyphenyl)acrylate) | − 7.58 | 2.79 | Arg273, Phe274, His345, Pro346, Thr347, Ala348, Thr371, His374, Glu375, His378, Glu406, Phe504, His505, Tyr515, Arg518 |
| 3 | Chrysin (5,7-dihydroxyflavone) | − 7.17 | 5.58 | Tyr127, Ser128, Leu144, Glu145, Asn149, Val343, Cys344, His345, Pro346, Met360, Cys361, Thr362, Lys363, Asp368 |
| 4 | Galangin ( 3,5,7-trihydroxyflavone) | − 7.35 | 4.10 | Tyr127, Ser128, Leu144, Glu145, Trp271, Val343, Cys344, His345, Pro346, Met360, Cys361, Thr362, Lys363, Asp368, Phe504 |
| 5 | Myricetin (3,3′,4′,5,5′,7-hexahydroxyflavone) | − 7.59 | 2.74 | Arg273, Phe274, His345, Pro346, Thr347, Ala348, Thr371, His374, Glu375, His378, Glu406, Phe504, His505, Tyr515, Arg518 |
| 6 | Rutin (quercetin-3-rutinoside hydrate) | − 8.04 | 1.29 | Tyr127, Leu144, Glu145, Asn149, Glu150, Met152, Ala153, Asp269, Met270, Trp271, Phe274, Thr276, Cys344, His345, Pro346, Met360, Cys361, Lys363, Asp367, Asp368, Thr371, Thr445, Leu503, Phe504 |
| 7 | Hesperetin (3',5,7-trihydroxy-4'-methoxyflavanone) | − 7.45 | 3.46 | Arg273, Phe274, His345, Pro346, Thr347, Ala348, Trp349, His374, Glu375, His378, Glu402, Phe504, His505, Tyr510, Tyr515, Arg518 |
| 8 | Kaempferol (3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one) | − 7.23 | 5.05 | Arg273, Phe274, His345, Pro346, Thr347, Ala348, Thr371, His374, Glu375, His378, Glu406, Phe504, His505, Tyr510, Tyr515, Arg518 |
| 9 | Syringic acid (3,5-dimethoxy-4-hydroxybenzoic acid) | − 4.49 | 512.34 | Tyr127, Ser128, Leu144, Glu145, Asn149, Trp271, Val343, Cys344, His345, Pro346, Cys361, Phe504, |
| 10 | Pinocembrin (5,7-dihydroxy-2-phenyl-2,3-dihydro-4H-chromen-4-one) | − 7.16 | 5.61 | Tyr127, Ser128, Leu144, Glu145, Asn149, Val343, Cys344, His345, Pro346, Met360, Cys361, Thr362, Lys363, Asp368 |
| 11 | Luteolin (2-(3,4-dihydroxyphenyl)- 5,7-dihydroxy-4-chromenone) | − 7.29 | 4.52 | Tyr127, Ser128, Thr129, Leu144, Glu145, Asn149, Trp168, Val343, Cys344, His345, Pro346, Met360, Cys361, Thr362, Lys363, Asp368, Phe504 |
| 12 | Quercetin | − 7.58 | 2.79 | Arg273, Phe274, His345, Pro346, Thr347, Ala348, Thr371, His374, Glu375, His378, Glu406, Phe504, His505, Tyr515, Arg518 |