Research Article
Molecular Docking Study Characterization of Rare Flavonoids at the Nac-Binding Site of the First Bromodomain of BRD4 (BRD4 BD1)
Table 4
Docking score with the hydrogen bond interaction of rare flavonoids onto the detected binding site in crystal structure of 4CFK.
| | Serial number | Ligand | Docking score
kcal/mol | Amino acids interacted through hydrogen bonding | H-bond length
Å |
| | 01 | 3-O-Acetylpinobanksin | −6.41 | MET132
ASN135
TYR97
ASN140 | 1.87
2.30
1.84
1.94 |
| | 02 | Naringenin triacetate | −6.29 | TYR97 | 3.45 |
| | 03 | Kaempferol tetraacetate | −6.25 | TYR97
CYS136 | 2.50
2.79 |
| | 04 | Artemetin acetate | −6.16 | TYR97 | 3.28 |
| | 05 | Naringenin diacetate | −5.95 | ASN140
LYS91 | 1.88
2.35 |
| | 06 | 3,7-O-Acetylpinobanksin | −5.82 | ASN140 | 1.84 |
| | 07 | Jaceidin triacetate | −5.73 | ASN140 | 2.02 |
| | 08 | 5-Hydroxy-7-acetoxy-8-methoxy flavone | −5.68 | ASN140 | 1.94 |
| | 09 | 5,7-Diacetoxy flavone | −5.04 | GLN85
LYS91 | 2.11
2.30 |
| | 10 | 5-Acetoxy-7-hyroxy flavone | −4.77 | ASP88
GLN85 | 2.30
2.14 |
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