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Interaction analysis of flavonoids with high binding affinity against estrogen receptor alpha_
| Ligand | Binding energy (kcal.mol−1) | Hydrogen bond | Hydrophobic interaction | π-π interaction | |
|---|---|---|---|---|---|
| Amino acid | Distance (Å) | ||||
| BG1 | −10.5 | Phe404 | 2.38 | Met343, Ala350, Leu387, Leu391, Phe404, Met421, Ile424, Leu525 | Met343, Ala350, Leu387, Leu391, Phe404, Met421, Ile424, Leu525 |
| BG2 | −10.2 | – | – | Leu346, Ala350, Trp383, Ile424, His524, Leu525 | Leu346, Ala350, Trp383, Ile424, His524, Leu525 |
| BG3 | −9.8 | – | – | Met343, Thr347, Ala350, Leu384, Met421, Ile424, Leu525, Tyr526, Cys530, Pro535 | Met343, Thr347, Ala350, Leu384, Met421, Ile424, Leu525, Tyr526, Cys530, Pro535 |
| BG4 | −9.1 | – | – | Leu346, Leu384, Phe404, Ile424 | Leu346, Leu384, Phe404, Ile424 |
Calculated global reactivity descriptor values for the hit molecules_
| Flavonoids | E HOMO | E LUMO | I | µ | η | ω |
|---|---|---|---|---|---|---|
| BG1 | −6.03 | −1.62 | 6.03 | −3.83 | 2.21 | 3.32 |
| BG2 | −5.95 | −1.57 | 5.95 | −3.76 | 2.19 | 3.23 |
| BG3 | −5.49 | −1.76 | 5.49 | −3.63 | 1.87 | 3.52 |
| BG4 | −5.52 | −1.60 | 5.52 | −3.56 | 1.96 | 2.23 |
Drug likeness and pharmacokinetic properties of the hit molecules_
| Ligand | Lipinski’s rule violation | PAINS | Solubility | GIT | Bioavailability | AMES toxicity | Hepatotoxicity |
|---|---|---|---|---|---|---|---|
| BG1 | No | Yes | −3.997 | High | 0.55 | No | No |
| BG2 | No | Yes | −5.500 | High | 0.55 | No | No |
| BG3 | No | Yes | −4.371 | High | 0.55 | No | No |
| BG4 | No | Yes | −3.273 | High | 0.55 | No | No |