Table 3 Binding affinity calculation of NOB and its core targets
From: Nobiletin alleviates atherosclerosis by inhibiting lipid uptake via the PPARG/CD36 pathway
Targets | PDB ID | Affinity(kcal/mol) | AA |
|---|---|---|---|
ALB | 1E7A | -8.102 | ALA, GLN, HIS, LYS, SER |
AKT1 | 7NH5 | -8.668 | TRP, TYR, ASN |
CASP3 | 6X8I | -7.677 | PRO, VAL, ARG |
MMP9 | 6ESM | -7.927 | VAL, HIS, TYR, LEU, GLN |
EGFR | 7JXQ | -7.293 | VAL, ALA, PHE, LYS |
SRC | 1O43 | -5.916 | ALA, TYR, ASN, HIS, PHE |
IGF1 | 1IMX | -5.457 | LEU |
HSP90AA1 | 7S9H | -7.685 | LEU, PHE |
PPARG | 7E0A | -9.692 | ARG, ILE |
ESR1 | 7RS8 | -7.230 | ALA, TRP, LEU |