Article
Environmental Sciences
Yuyan Zhong, Jing Ren, Rui Li, Yuxin Xuan, Wu Yao, Qianye Yang, Yin Gan, Shuling Yu, Jintao Yuan
Summary: This study predicted the binding probability of 44 fluorinated biphenyls and their analogues (FBAs) to different nuclear hormone receptors (NHRs) using an endocrine-disrupting activity prediction tool. Molecular similarity and network toxicology analysis were used to enhance the screening process. The results revealed that FBAs have high binding potential for various NHRs, and the degree of receptor overlap was related to the Tanimoto coefficient of FBAs. Network toxicology analysis verified some of the docking screening results and identified important endocrine-disrupting pathways. This study identified potential endocrine-disrupting FBAs and developed a workflow for prioritizing the risk of potential endocrine-disrupting compounds using in silico approaches.
Article
Pharmacology & Pharmacy
Giulia Spaggiari, Gianluca Morelli, Marco Riani, Pietro Cozzini
Summary: This study presents a new computational approach to screen a large number of mycotoxins for potential endocrine disruptor activity using in silico and statistical methods.
TOXICOLOGY AND APPLIED PHARMACOLOGY
(2022)
Article
Biochemistry & Molecular Biology
Giulia Spaggiari, Nadia Iovine, Pietro Cozzini
Summary: This study investigated the negative effects of pyriproxyfen and its metabolite on human and bee health, finding that they stabilize the relevant receptor dimers and are stronger binders than natural ligands. The research demonstrated the endocrine interference of these two pesticides and called for in vitro studies to evaluate their biological effects.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2021)
Article
Engineering, Environmental
Jiefeng Liang, Xiaoxi Yang, Qian S. Liu, Zhendong Sun, Zhihua Ren, Xiaoyun Wang, Qing Zhang, Xiaomin Ren, Xiuchang Liu, Qunfang Zhou, Guibin Jiang
Summary: This study investigated the developmental toxicity of parabens on zebrafish embryos and larvae, with butyl paraben showing the highest toxicity. Paraben exposure led to mortality, decreased hatching rate, reduced body length, lowered heart rate, and malformation. The study also found that paraben exposure disrupted thyroid hormone levels and gene expression in the hypothalamic-pituitary-thyroid axis, indicating their potential thyroid endocrine disruption effects.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2022)
Review
Endocrinology & Metabolism
Asma Sellami, Manon Reau, Matthieu Montes, Nathalie Lagarde
Summary: This article is a review of computational predictions of NR ligands for both therapeutic and toxicological purposes, based on studies published in the last decade. Over 100 articles concerning 14 NR subfamilies were analyzed to identify commonly used computational methods, databases, and limitations.
FRONTIERS IN ENDOCRINOLOGY
(2022)
Article
Biochemistry & Molecular Biology
Asma Sellami, Matthieu Montes, Nathalie Lagarde
Summary: This study proposed a pipeline designed for the prediction of ER alpha binding activity, showing that the combination of models performed better than individual models. The consensus protocol reached values of 0.81 and 0.54 for sensitivity and specificity, providing insights and recommendations for improving the screening quality of other projects focusing on ER alpha binding predictions.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2021)
Article
Environmental Sciences
Shuling Yu, Jing Ren, Zhenxia Lv, Rui Li, Yuyan Zhong, Wu Yao, Jintao Yuan
Summary: The toxic effects of PFASs on humans are mediated by NHRs, with MR being a likely target. PFASs can disrupt the endocrine system by binding to MR, consistent with epidemiological research linking PFASs to MR-related diseases. These findings contribute to our understanding of the health risks posed by PFASs.
Article
Environmental Sciences
Lukman K. Akinola, Adamu Uzairu, Gideon A. Shallangwa, Stephen E. Abechi
Summary: The research suggests that polychlorinated biphenyls (PCBs) may disrupt the endocrine system by forming non-covalent interactions with androgen, estrogen, glucocorticoid, and thyroid hormone receptors.
ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY
(2021)
Article
Environmental Sciences
Mark Stanojevic, Marjan Vracko Grobelsek, Marija Sollner Dolenc
Summary: Exposure to endocrine disrupting chemicals is a significant public health concern. In this study, multiple in silico models were used to predict endocrine disruption effects and compared with experimental results. Majority rule approach model was more accurate, while positive consensus rule model was more applicable, and negative consensus rule model was effective in excluding negative compounds.
Article
Chemistry, Analytical
Rubing Zou, Yuanhao Guo, Yan Wang, Xinying Lu, Zhongjie Ma, Linfei Shou, Yihua Liu, Guonian Zhu, Yirong Guo
Summary: A novel virtual screening strategy was proposed for the profiling and discovery of active variable regions (VRs) that encode hapten-specific recombinant antibodies (rAbs). The strategy was applied to the detection of a hazardous organophosphorus pesticide, chlorpyrifos. Through virtual screening and experimental validation, a high-affinity target for chlorpyrifos was identified, and a new anti-chlorpyrifos VR was discovered. This study provides a versatile and economical strategy for antibody characterization and promotes pesticide monitoring.
ANALYTICAL CHEMISTRY
(2023)
Article
Environmental Sciences
Chang Gyun Park, Ki Chun Jung, Da-Hye Kim, Young Jun Kim
Summary: Haloacetonitriles were found to potentially mimic estrogen signaling through interaction with estrogen receptors, and they exhibited higher cytotoxicity in cells.
SCIENCE OF THE TOTAL ENVIRONMENT
(2021)
Article
Pharmacology & Pharmacy
Josef Skoda, Klara Dohnalova, Karel Chalupsky, Aaron Stahl, Markus Templin, Jana Maixnerova, Stanislav Micuda, Lars Grontved, Albert Braeuning, Petr Pavek
Summary: This study found that TCPOBOP disrupts lipid metabolism in humanized CAR mice and has divergent effects compared to the prototypical CAR-mediated response in WT mice. This suggests the need for appropriate model ligands and humanized animal models when testing endocrine disruption and characterizing adverse outcome pathways.
BIOCHEMICAL PHARMACOLOGY
(2022)
Article
Environmental Sciences
Chao Shen, Kongyang Zhu, Jinpeng Ruan, Jialing Li, Yi Wang, Meirong Zhao, Chengyong He, Zhenghong Zuo
Summary: In this study, 1056 frequently used pesticides were screened for ER agonistic activity, with 72 and 47 pesticides potentially showing ER activity. Further experiments confirmed 10 pesticides with ER agonistic activity in human cells or zebrafish, while 48 of the potential ER agonists have not been reported to have endocrine-disrupting effects or estrogenic activity. The screening results can inform environmental protection goals and contribute to early warnings to human health.
ENVIRONMENTAL POLLUTION
(2021)
Article
Engineering, Chemical
Minh Quan Pham, Thuy Huong Le Thi, Quoc Long Pham, Le Thi Le, Huy Toan Dao, Thanh Le Thi Dang, Dung Thuy Nguyen Pham, Hai Ha Pham Thi
Summary: The study analyzed 41 phyto triterpenes from Vietnamese plants for potential Mortalin inhibition activity, identifying nine promising inhibitors based on binding affinity, drug-like, and pharmacokinetic properties.
Review
Biochemistry & Molecular Biology
Sheila I. Pena-Corona, Juan I. Chavez-Corona, Luis E. Perez-Caltzontzin, Dinorah Vargas-Estrada, C. Adriana Mendoza-Rodriguez, Edgar Ramos-Martinez, Jose L. Cerbon-Gutierrez, Jose A. Herrera-Barragan, David Quintanar-Guerrero, Gerardo Leyva-Gomez
Summary: Bisphenols are widely used plasticizers, but exposure to them is related to infertility and other pathologies. This study compared the protective effects of melatonin and vitamins against bisphenol-induced damage on reproductive variables. The results showed that melatonin improved sperm concentration and viability, while vitamins had negative effects on sperm concentration, testis weight, and testosterone levels. Molecular docking simulations suggested that vitamin E had the best binding affinity with androgen and estrogen receptors. These findings indicate that vitamins could act as endocrine disruptors, while melatonin is most effective in protecting against the toxic effects of bisphenols.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)