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 |
Molecular docking analysis of BPA and ASD-related TFs whose target genes were differentially expressed in the hippocampus of rat pups prenatally exposed to BPA was conducted using Discovery Studio 2020 and AutoDock 4.2 software. The 3D structures of BPA and ligands were obtained from the NCBI PubChem database, and the structures of the TFs were obtained from the RCSB PDB Protein Data Bank database. Average binding free energies and standard deviations were calculated from three runs
NA not available