Table 7.
Binding energy and molecular interactions of Aspergillus flavus with twelve ligands.
| Compound ID | Glide Score | Glide E-Model | Hydrogen Bond | Hydrophobic Interaction | Polar Interaction | Pi–Cation Interaction | Pi–Pi Stacking Interaction | Negative Interaction | Positive Interaction | Glycine Interaction | Salt Bridge |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Aspergillus flavus (PDB: 5ZZD) | |||||||||||
| 5a | −5.415 | −66.838 | Gly227, Asp296 | Phe176, Leu192, Leu193, Met230, Leu292, Ile293 | Hie232 | -- | -- | Asp195, Glu196, Asp296 | Arg197, Arg291 | Gly227, Gly228, Gly229 | -- |
| 5b | −5.000 | −66.164 | Gly227 | Phe176, Phe189, Leu192, Leu193, Leu253, Val256, Phe276, Leu292, Ile293 | -- | -- | -- | Asp195, Glu196, Asp252, Asp296 | Arg197, Arg291, Arg295 | Gly227, Gly228, | Asp195 |
| 5c | −5.230 | −65.947 | Gly227, Gly228, Arg291 | Phe176, Phe189, Leu192, Leu193, Met230, Val256, Phe276, Leu292, Ile293 | Hie232 | -- | -- | Asp195, Glu196, Asp296 | Arg197, Arg291 | Gly227, Gly228, Gly229, Gly231 | -- |
| 5d | −5.902 | −68.806 | Gly227, Gly228, Arg291 | Phe176, Phe189, Leu192, Leu193, Met230, Phe276, leu292, Ile293 | Hie232 | -- | -- | Asp195, Glu196, Asp296 | Arg197, Arg291 | Gly227, Gly228, Gly229, Gly231 | -- |
| 5e | −4.885 | −63.587 | Gly227, Asp296 | Phe176, Phe189, Leu192, Leu193, Leu292, Ile293 | Hie232 | -- | -- | Asp195, Glu196, Asp296 | Arg197, Arg291 | Gly227, Gly228, Gly229 | -- |
| 5f | −5.991 | −72.025 | Arg197, Gly227, Asp296 | Phe176, Phe189, Leu192, Leu193, Leu292, Ile293 | Hie232 | -- | -- | Asp195, Glu196, Asp296 | Arg197, Arg291 | Gly227, Gly228, Gly229 | -- |
| 5g | −5.362 | −63.817 | Gly227, Asp296 | Phe176, Phe189, Leu192, Leu193, Leu292, Ile293 | Hie232 | -- | -- | Asp195, Glu196, Asp296 | Arg197, Arg291 | Gly227, Gly228, Gly229 | -- |
| 5h | −5.980 | −69.543 | Gly227, Asp296 | Phe176, Phe189, Leu192, Leu193, Leu253, Leu292, Ile293 | Asn200, Hie232 |
-- | -- | Asp195, Glu196, Asp296 | Arg197, Arg291 | Gly227, Gly228, Gly229 | -- |
| 5i | −5.032 | −63.403 | Gly227, Asp296 | Phe176, Phe189, Leu192, Leu193, Leu292, Ile293 | Hie232 | -- | -- | Asp195, Glu196, Asp296 | Arg197, Arg291 | Gly227, Gly228, Gly229 | -- |
| 5j | −5.249 | −64.825 | Gly227, Asp296 | Phe176, Phe189, Leu192, Leu193, Leu292, Ile293 | Hie232 | -- | -- | Asp195, Glu196, Asp296 | Arg197, Arg291 | Gly227, Gly228, Gly229 | -- |
| 5k | −4.893 | −64.395 | Gly227 | Phe176, Phe189, Leu192, Leu193, Leu292, Ile293 | -- | -- | -- | Asp195, Glu196, Asp252, Asp296 | Arg197, Arg291, Arg295 | Gly227, Gly229, | -- |
| 5l | −5.250 | −62.550 | Arg197, Gly227, Asp296 | Phe176, Phe189, Leu192, Leu193, Leu253, Leu292, Ile293 | Hie232 | -- | -- | Asp195, Glu196, Asp252, Asp296 | Arg197, Arg291, Arg295 | Gly227, Gly228, Gly229 | -- |