Table 4 Molecular docking analysis of BPA and ASD-related TFs
TFs (PDB ID) Refs. | Name | Known ligands | BPA | |||||||
|---|---|---|---|---|---|---|---|---|---|---|
Name | Δgbind (kcal/mol) | Amino acid interaction | Δgbind (kcal/mol) | Amino acid interaction | ||||||
Hydrogen bond | Hydrophobic bond | Electrostatic bond | Hydrogen bond | Hydrophobic bond | Electrostatic bond | |||||
SMAD4 (1DD1) Qin et al., 1999 | Mothers against decapentaplegic homolog 4 | NA | NA | NA | NA | NA | − 7.92 ± 0.12 | GLN455, GLY489 | TYR353, ALA486, ALA488, ILE490, LEU540, MET543, PRO544, ALA546 | NA |
KDM5B (5A3N) Tumber et al., 2017 | Lysine Demethylase 5B | GSK-J1 | − 7.81 ± 0.72 | LEU541, PHE542, SER544, GLN545, ASP547, LEU621, ARG623 | ILE500, PHE542, SER544, VAL553, ARG623 | NA | − 7.60 ± 0.27 | ARG619, SER628, HIS629, SER702, LEU716 | VAL615, MET701, CYS715, LEU716 | ASP630, GLU662, CYS699 |
AR (2Q7I) Askew et al., 2007 | Androgen receptor | DHT | − 9.19 ± 0.04 | PHE764 | LEU704, LEU707, VAL746, MET749, PHE764, CYS784, MET787, LEU873 | NA | − 7.02 ± 0.01 | NA | LEU701, LEU704, MET780, LEU873, PHE876, LEU880, PHE891 | NA |
Testosterone | − 9.18 ± 0.01 | PHE764, THR877 | LEU704, LEU707, MET742, VAL746, MET780, MET787, LEU873 | NA | ||||||
ESR1 (1A52) Tanenbaum et al., 1998 | Estrogen receptor alpha | 17β-estradiol | − 8.78 ± 0.06 | GLU353, ARG394, HIS524 | LEU349, ALA350, LEU384, LEU391, PHE404, MET421, ILE424, HIS524, LEU525 | NA | − 6.71 ± 0.06 | ALA350 | ALA350, LEU384, MET421, MET522, LEU525 | NA |
EGR2 (1A1I) Elrod-Erickson et al., 1998 | Early growth response protein 2 | NA | NA | NA | NA | NA | − 6.68 ± 0.04 | SER145, ARG146, LYS133 | ILE128, PHE144 | NA |
YY1 (1UBD) Houbaviy et al., 1996 | Yin Yang 1 transcriptional repressor protein | NA | NA | NA | NA | NA | − 5.48 ± 0.03 | HIS343, VAL346, ARG342, HIS347 | LYS332, PHE334, VAL346, LEU366, PHE368 | ARG342, HIS343 |
SOX5 (1I11) Cary et al., 2008 | SRY-box 5 | NA | NA | NA | NA | NA | − 5.44 ± 0.03 | ARG5 | ARG5, MET7, MET11, VAL12 | MET7, GLU55 |
TCF7L2 (1JDH) Graham et al., 2001 | Transcription factor 7-like 2 (T-cell specific, HMG-box) | 6-[2-(2H-tetrazol-5-yl)ethyl]-1,2-benzoxazol-3-one | − 5.13 ± 0.41 | GLU17, SER20, GLU24 | ILE19 | LYS22 | − 4.33 ± 0.02 | ILE19 | LEU18, ILE19 | NA |