Estrogenic activity of lignin-derivable alternatives to bisphenol A assessed via molecular docking simulations

A Amitrano, JS Mahajan, LSTJ Korley, TH Epps - RSC advances, 2021 - pubs.rsc.org
Lignin-derivable bisphenols are potential alternatives to bisphenol A (BPA), a suspected
endocrine disruptor; however, a greater understanding of structure–activity relationships …

Experimental data extraction and in silico prediction of the estrogenic activity of renewable replacements for bisphenol A

H Hong, BG Harvey, GR Palmese… - International journal of …, 2016 - mdpi.com
Bisphenol A (BPA) is a ubiquitous compound used in polymer manufacturing for a wide
array of applications; however, increasing evidence has shown that BPA causes significant …

Estrogenic Activity Data Extraction and in Silico Prediction Show the Endocrine Disruption Potential of Bisphenol A Replacement Compounds

HW Ng, M Shu, H Luo, H Ye, W Ge… - Chemical research in …, 2015 - ACS Publications
Bisphenol A (BPA) replacement compounds are released to the environment and cause
widespread human exposure. However, a lack of thorough safety evaluations on the BPA …

Screening of the Antagonistic Activity of Potential Bisphenol A Alternatives toward the Androgen Receptor Using Machine Learning and Molecular Dynamics …

Z Yang, L Wang, Y Yang, X Pang, Y Sun… - Environmental …, 2024 - ACS Publications
Over the past few decades, extensive research has indicated that exposure to bisphenol A
(BPA) increases the health risks in humans. Toxicological studies have demonstrated that …

Lignin-Derivable Alternatives to Bisphenol A with Potentially Undetectable Estrogenic Activity and Minimal Developmental Toxicity

X Zhang, JS Mahajan, J Zhang, LSTJ Korley… - Food and Chemical …, 2024 - Elsevier
Lignin-derivable bisguaiacols/bissyringols are viable alternatives to commercial bisphenols;
however, many bisguaiacols/bissyringols (eg., bisguaiacol F [BGF]) have unsubstituted …

In silico binding of 4,4'‐bisphenols predicts in vitro estrogenic and antiandrogenic activity

O Conroy‐Ben, I Garcia, SS Teske - Environmental toxicology, 2018 - Wiley Online Library
Bisphenols, anthropogenic pollutants, leach from consumer products and have potential to
be ingested and are excreted in waste. The endocrine disrupting effects of highly …

Experimental and computational insights on the recognition mechanism between the estrogen receptor α with bisphenol compounds

H Cao, F Wang, Y Liang, H Wang, A Zhang… - Archives of toxicology, 2017 - Springer
Certain bisphenols (BPs) have been regarded as endocrine-disrupting chemicals due to
their structural similarities to bisphenol A (BPA), a well-known weak estrogenic chemical …

Structural and mechanistic insights into bisphenols action provide guidelines for risk assessment and discovery of bisphenol A substitutes

V Delfosse, M Grimaldi, JL Pons… - Proceedings of the …, 2012 - National Acad Sciences
Bisphenol A (BPA) is an industrial compound and a well known endocrine-disrupting
chemical with estrogenic activity. The widespread exposure of individuals to BPA is …

Mechanistic in silico modeling of bisphenols to predict estrogen and glucocorticoid disrupting potentials

Q Chen, C Zhou, W Shi, X Wang, P Xia, M Song… - Science of the Total …, 2020 - Elsevier
Endocrine disrupting chemicals (EDCs) can act as agonists, antagonists or mixed
agonists/antagonists toward estrogen receptor α (ERα) and glucocorticoid receptor (GR) in a …

Computational insights on agonist and antagonist mechanisms of estrogen receptor α induced by bisphenol A analogues

H Cao, L Wang, M Cao, T Ye, Y Sun - Environmental Pollution, 2019 - Elsevier
Structural analogues of bisphenol A (BPA) have become widely used as alternatives in BPA-
free products. Most toxicological investigations have focused on the estrogenic activities of …