Table 2 Binding affinities and Receptor-ligand interactions of Apigenin with hub targets
Compound name | Protein | Binding affinity (kcal/mol) | Interaction residues | Interaction bonds |
|---|---|---|---|---|
Apigenin | AKT1 | -9.6 | Ser205, Asp292, Trp80, Leu210, Leu264, Val270, Lys268 | Conventional Hydrogen Bond, Pi-Anion, Pi-Pi Stacked, Pi-Alkyl |
EGFR | -8.5 | Lys745, Met766, Thr854, Leu777, Val726, Ala743, Cys775, Leu844 | Conventional Hydrogen Bond, Unfavorable Donor-Donor, Pi-Lone Pair, Pi-Alkyl | |
SRC | -8.6 | Asp404, Gly406, Met314, Lys295, Val323, Ala403 | Conventional Hydrogen Bond, Carbon Hydrogen Bond, Unfavorable Acceptor-Acceptor, Pi-Anion, Pi-Lone Pair, Pi-Alkyl | |
ESR1 | -8.9 | Glu353, Arg394, His524, Phe404, Leu346, Leu349, Ala350, Leu387, Leu391, Met421, Ile424 | Conventional Hydrogen Bond, Carbon Hydrogen Bond, Pi-Pi Stacked, Pi-Alkyl | |
GSK3B | -8.4 | Cys199, Tyr134, Ile62, Val70, Ala83, Leu188 | Pi-Sulfur, Pi-Pi Stacked, Pi-Alkyl | |
PTGS2 | -8.8 | Arg120, Phe518, Val349, Leu352, Ala516, Val523, Ala527 | Conventional Hydrogen Bond, Pi-Alkyl |