Abstract:
:The binding of bisphenol A (BPA) and its halogenated derivatives (halogenated BPAs) to mouse peroxisome proliferator-activated receptor α ligand binding domain (mPPARα-LBD) was examined by a combination of in vitro investigation and in silico simulation. Fluorescence polarization (FP) assay showed that halogenated BPAs could bind to mPPARα-LBD* as the affinity ligands. The calculated electrostatic potential (ESP) illustrated the different charge distributions of halogenated BPAs with altered halogenation patterns. As electron-attracting substituents, halogens decrease the positive electrostatic potential and thereby have a significant influence on the electrostatic interactions of halogenated BPAs with mPPARα-LBD*. The docking results elucidated that hydrophobic and hydrogen-bonding interactions may also contribute to stabilize the binding of the halogenated BPAs to their receptor molecule. Comparison of the calculated binding energies with the experimentally determined affinities yielded a good correlation (R2=0.6659) that could provide a rational basis for designing environmentally benign chemicals with reduced toxicities. This work can potentially be used for preliminary screening of halogenated BPAs.
journal_name
Toxicol Lettjournal_title
Toxicology lettersauthors
Zhang J,Li T,Wang T,Guan T,Yu H,Li Z,Wang Y,Wang Y,Zhang Tdoi
10.1016/j.toxlet.2017.11.004subject
Has Abstractpub_date
2018-02-01 00:00:00pages
32-38eissn
0378-4274issn
1879-3169pii
S0378-4274(17)31452-2journal_volume
283pub_type
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