316
X. Yang et al.
docking · Molecular dynamics simulation · Binding pattern · Noncovalent
interactions · Binding energy
Abbreviations
4
-HO-BDE 121 4
-HO-2,3
,4,5
,6-pentabrominated diphenyl ether
AOP
Adverse outcome pathway
diBBPA
Dibromobisphenol A
E
Binding energy
E total
Total binding energy
E ele
Electrostatic energy
E vdw
Van der Waals interaction energy
EADB
Estrogenic Activity Database
ECHA
European Chemicals Agency
EDCs
Endocrine-disrupting chemicals
EDSP
Endocrine Disruptor Screening Program
EDSP21
Endocrine Disruptor Screening Program in the twenty-first century
ERα
Estrogen receptors alpha
ERβ
Estrogen receptors beta
hAR
Human androgen receptor
hTTR
Human transthyretin
LBD
Ligand binding domain
logRBA
Median relative binding affinity
MD
Molecular dynamics
MIEs
Molecular-initiating events
MOA
Mechanisms of action
monoBBPA
Monobromobisphenol A
NRs
Nuclear hormone receptors
OECD
Organization for Economic Co-operation and Development
PDB
Protein Data Bank
PFHpA
Perfluoroheptanoic acid
PFOS
Perfluorooctane sulfonic acid
PPARγ
Proliferator-activated receptor gamma
QM/MM
Quantum mechanics/molecular mechanics
(Q)SAR
(Quantitative) structure–activity relationship
RAAF
Read-Across Assessment Framework
RMSD
Root-mean-square deviation
SHBG
Sex hormone-binding globulin
T4
Tetraiodothyronine
TBBPA
3,3
,5,5
-tetrabromobisphenol A
TRβ
Thyroid receptor beta
TCBPA
Tetrachlorobisphenol A