Stereoselectivity and the potential endocrine disrupting activity of di-(2-ethylhexyl)phthalate (DEHP) against human progesterone receptor: a computational perspective

2016 ◽  
Vol 36 (5) ◽  
pp. 741-747 ◽  
Author(s):  
Ishfaq Ahmad Sheikh
Keyword(s):  
Progesterone Receptor ◽  
Endocrine Disrupting ◽  
Computational Perspective ◽  
Human Progesterone Receptor ◽  
Ethylhexyl Phthalate

scholarly journals Hinge and Amino-Terminal Sequences Contribute to Solution Dimerization of Human Progesterone Receptor

1997 ◽  
Vol 11 (8) ◽  
pp. 1114-1128 ◽  
Author(s):  
Marc J. Tetel ◽  
Soryung Jung ◽  
Patricia Carbajo ◽  
Teri Ladtkow ◽  
Debra F. Skafar ◽  
...  
Keyword(s):  
Progesterone Receptor ◽  
Amino Terminal ◽  
Human Progesterone Receptor

Complete amino acid sequence of the human progesterone receptor deduced from cloned cDNA

1987 ◽  
Vol 143 (2) ◽  
pp. 740-748 ◽  
Author(s):  
Micheline Misrahi ◽  
Michel Atger ◽  
Luc d'Auriol ◽  
Hugues Loosfelt ◽  
Cécile Meriel ◽  
...  
Keyword(s):  
Amino Acid ◽  
Progesterone Receptor ◽  
Amino Acid Sequence ◽  
Complete Amino Acid Sequence ◽  
Cloned Cdna ◽  
Human Progesterone Receptor

scholarly journals Prediction of Progestin Affinity for the Human Progesterone Receptor Based on Corrected RBA Data

2018 ◽  
Vol 1 (4) ◽  
pp. e00080
Author(s):  
A.V. Mikurova ◽  
V.S. Skvortsov
Keyword(s):  
Progesterone Receptor ◽  
Prediction Equation ◽  
Binding Activity ◽  
Data Sets ◽  
Data Set ◽  
The Third ◽  
Relative Binding ◽  
Human Progesterone Receptor ◽  
Nuclear Progesterone Receptor

The modeling of complexes of 3 sets of steroid and nonsteroidal progestins with the ligand-binding domain of the nuclear progesterone receptor was performed. Molecular docking procedure, long-term simulation of molecular dynamics and subsequent analysis by MM-PBSA (MM-GBSA) were used to model the complexes. Using the characteristics obtained by the MM-PBSA method two data sets of steroid compounds obtained in different scientific groups a prediction equation for the value of relative binding activity (RBA) was constructed. The RBA value was adjusted so that in all samples the actual activity was compared with the progesterone activity. The third data set of nonsteroidal compounds was used as a test. The resulted equation showed that the prediction results could be applied to both steroid molecules and nonsteroidal progestins.

Assessing Estrogenic Activities of Selected Endocrine Disrupting Chemicals and their Combination Effects

2013 ◽  
Vol 765-767 ◽  
pp. 2944-2948 ◽  
Author(s):  
Xiao Ling Shao ◽  
Wen Qi Zhong ◽  
Xiao Yan Ma ◽  
Ang Gao ◽  
Xiang Yang Wu ◽  
...  
Keyword(s):  
Binary Systems ◽  
Endocrine Disrupting Chemicals ◽  
Concentration Addition ◽  
Multicomponent Mixtures ◽  
Yeast Two Hybrid ◽  
Yeast Two Hybrid System ◽  
Endocrine Disrupting ◽  
17Β Estradiol ◽  
Ethylhexyl Phthalate ◽  
Two Hybrid

Yeast two-hybrid system was used to investigate the estrogenic activities of 13 kinds of representative endocrine disrupting chemicals (EDCs) and their combinary effects. Results show that the order of estrogenic potencies for these chemicals is: 17α-ethynylestradiol>diethylstilbestrol >17β-estradiol>estrone>estriol>branchedp-nonylphenol>4-t-octylphenol>bisphenol A>diethyl phthalate>4-n-nonylphenol>di-(2-ethylhexyl) phthalate>dibutyl phthalate>dimethyl phthalate. The mixture effects of multiple EDCs were compared to those obtained from individual chemicals, using the model of concentration addition. Results reveal that the estrogenicities of multicomponent mixtures of more than three (including three) of EDCs follow antagonistic effects, while there is no definite conclusion for binary systems. The less than additive effects were also confirmed in the spiked experiments conducted in the extracts of real water samples.

scholarly journals Phthalate Esters and Their Potential Risk in PET Bottled Water Stored under Common Conditions

2019 ◽  
Vol 17 (1) ◽  
pp. 141 ◽  
Author(s):  
Xiangqin Xu ◽  
Gang Zhou ◽  
Kun Lei ◽  
Gerald A. LeBlanc ◽  
Lihui An
Keyword(s):  
Storage Time ◽  
Storage Temperature ◽  
Pure Water ◽  
Phthalate Esters ◽  
Storage Condition ◽  
Bottled Water ◽  
Pet Bottles ◽  
Short Period ◽  
Endocrine Disrupting ◽  
Ethylhexyl Phthalate

A great deal of attention has been paid lately to release of phthalate esters (PAEs) from polyethylene terephthalate (PET) bottles into PET bottled drinking water due to their potential endocrine-disrupting effects. Three kinds of PAEs, including diethyl phthalate (DEP), dimethyl phthalate (DMP) and dibutyl phthalate (DBP), were detected in 10 popular brands of PET bottles in Beijing, ranging from 101.97 μg/kg to 709.87 μg/kg. Meanwhile, six kinds of PAEs, including DEP, DMP, DBP, n-butyl benzyl phthalate (BBP), di-n-octyl phthalate (DOP) and di(2-ethylhexyl) phthalate (DEHP), were detected in PET bottled water, ranging from 0.19 μg/L to 0.98 μg/L, under an outdoor storage condition, while their concentrations ranged from 0.18 μg/L to 0.71 μg/L under an indoor storage condition. Furthermore, the concentrations of PAEs in brand D and E bottles were slightly increased when the storage time was prolonged. In addition, the concentrations of PAEs in commercial water contained in brand B and H bottles and pure water contained in brand E and G bottles were also slightly increased with the increase of storage temperature. Interestingly, DBP mainly contributed to the increased PAEs levels in simulation water. These results suggest that a part of the PAEs in PET bottled water originated from plastic bottles, which was related to the storage time and temperature. However, the PAEs in PET bottled water only pose a negligible risk to consumers if they follow the recommendations, such as storage at a common place (24 °C), away from sun and in a short period of time.

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