Research Article
Molecular Docking Study Characterization of Rare Flavonoids at the Nac-Binding Site of the First Bromodomain of BRD4 (BRD4 BD1)
Table 1
Table showing the list of ligands (with CAS number) used for investigation and their chemical properties.
| | Serial number | Ligand | CAS number | Molecular formula | Molecular weight | Log | H-bond donors | H-bond acceptors | Rule of 5
number of violations | Torsions |
| | 01 | 3-O-Acetylpinobanksin | 52117-69-8 | C17H14O6 | 314.28 | 3.85 ± 0.41 | 2 | 6 | 0 | 5 | | 02 | Naringenin triacetate | 3682-04-0 | C21H18O8 | 398.36 | 2.14 ± 0.80 | 0 | 8 | 0 | 7 | | 03 | Kaempferol tetraacetate | 16274-11-6 | C23H18O10 | 454.38 | 1.16 ± 1.36 | 0 | 10 | 1 | 9 | | 04 | Artemetin acetate | 95135-98-1 | C22H22O9 | 430.40 | 1.84 ± 1.45 | 0 | 9 | 0 | 8 | | 05 | Naringenin-4′,7-diacetate | 18196-13-9 | C19H16O7 | 356.32 | 3.51 | 1 | 7 | 0 | 6 | | 06 | 3,7-O-Acetylpinobanksin | 103553-98-6 | C19H16O7 | 356.08 | 4.10 ± 0.44 | 1 | 7 | 0 | 6 | | 07 | Jaceidin triacetate | 14397-69-4 | C24H22O11 | 486.24 | 0.647 | 0 | 11 | 1 | 10 | | 08 | 5-Hydroxy-7-acetoxy-8-methoxy flavone | 95480-80-1 | C17H14O6 | 326.30 | 2.942 | 1 | 6 | 0 | 5 | | 09 | 5,7-Diacetoxy flavone | 6665-78-7 | C19H14O6 | 338.31 | 4.10 ± 0.44 | 0 | 6 | 0 | 5 | | 10 | 5-Acetoxy-7-hyroxy flavone | 132351-58-7 | C17H12O5 | 296.27 | 3.07 ± 0.87 | 1 | 5 | 0 | 4 |
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The chemical properties mentioned above for the ligands are available from the link: http://www.rsc.org.
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