Journal of Xenobiotics最新文献

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Human Health Risks Attributable to Tyre-Derived Crumb Rubber-A Literature Review on Artificial Turfs and Playgrounds. 轮胎衍生橡胶屑对人体健康的危害——人造草坪和运动场的文献综述。
IF 4.6
Journal of Xenobiotics Pub Date : 2026-09-18 DOI: 10.3390/jox16050177
Federica Ghelli, Giulia Squillacioti, Samar El Sherbiny, Valeria Bellisario, Roberto Bono
{"title":"Human Health Risks Attributable to Tyre-Derived Crumb Rubber-A Literature Review on Artificial Turfs and Playgrounds.","authors":"Federica Ghelli, Giulia Squillacioti, Samar El Sherbiny, Valeria Bellisario, Roberto Bono","doi":"10.3390/jox16050177","DOIUrl":"10.3390/jox16050177","url":null,"abstract":"<p><p>Tyre granule-based artificial turf surfaces are currently a matter of debate. Most of the Agencies involved in environmental and health protection have stated a negligible/virtually negligible risk to health and have issued a general call for caution concerning the possible presence of emerging risks. The concern for the potential detrimental effect, especially in children, has attracted significant resonance since the beginning of the use of these surfaces. This review aims to describe the current knowledge in both scientific and grey literature concerning the possible adverse risks to health due to human exposure to artificial turf or playgrounds with tyre-derived crumb rubber. We included 20 original research articles and 13 reports published between 2006 and 2025. The current knowledge about the topic was revealed to be still highly fragmentary, with stark differences in methodological approaches and theoretical assumptions used in the risk assessment. However, most of the research and reports are consistent in their results, assessing, in the majority of cases, a low/negligible risk for both professional and recreational players, even though some chemicals were able to leach or volatilise and, in some cases, the estimated risk was higher than the reference threshold conventionally applied for the risk assessment method employed.</p>","PeriodicalId":42356,"journal":{"name":"Journal of Xenobiotics","volume":"16 5","pages":""},"PeriodicalIF":4.6,"publicationDate":"2026-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13608324/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149041224","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Polylactic Acid Bioplastics (PLA BPs): A Threat to the Reproductive Health of the Mediterranean Mussel Mytilus galloprovincialis. 聚乳酸生物塑料(PLA bp):对地中海贻贝生殖健康的威胁
IF 4.6
Journal of Xenobiotics Pub Date : 2026-09-17 DOI: 10.3390/jox16050176
Mariachiara Galati, Giuseppe De Marco, Mariano Dara, Giulia La Pusata, Maria Giovanna Parisi, Matteo Cammarata, Maria Maisano, Tiziana Cappello
{"title":"Polylactic Acid Bioplastics (PLA BPs): A Threat to the Reproductive Health of the Mediterranean Mussel <i>Mytilus galloprovincialis</i>.","authors":"Mariachiara Galati, Giuseppe De Marco, Mariano Dara, Giulia La Pusata, Maria Giovanna Parisi, Matteo Cammarata, Maria Maisano, Tiziana Cappello","doi":"10.3390/jox16050176","DOIUrl":"10.3390/jox16050176","url":null,"abstract":"<p><p>In the context of the global transition towards a more sustainable economy, the use of bioplastics (BPs) is rapidly increasing across several sectors, including industry, medicine and cosmetics. Among BPs, polylactic acid (PLA) is the \"polymer of the 21st century\". Because of its wide use and slow degradation capacity, it can be found in various aquatic matrices, causing potential health concerns for biota. This work evaluated the influence of environmental concentrations (0.5 µg/mL) of PLA BPs on the reproductive health of the Mediterranean mussel <i>Mytilus galloprovincialis</i>, following a short-term exposure of 7 days. This resulted in an early spawning event from the gonads of both sexes, accompanied by an intense hemocyte recall, suggesting the onset of a pro-inflammatory condition. Alterations in the bioenergetic pathway affecting glycogen reserves as an adaptive strategy were revealed in both sexes by proton Nuclear Magnetic Resonance (<sup>1</sup>H NMR)-based metabolomics, in addition to disorders in the redox balance. This latter was more evident in males, as confirmed by the increased activity of antioxidant (catalase) and detoxifying (glutathione <i>S</i>-transferase) enzymes, while no lipid peroxidation occurred. Overall, this study highlights the threat of PLA BPs on the reproductive system of non-target organisms, raising further questions on the reproductive fitness and survival of a species with high ecological and economic value.</p>","PeriodicalId":42356,"journal":{"name":"Journal of Xenobiotics","volume":"16 5","pages":""},"PeriodicalIF":4.6,"publicationDate":"2026-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13608033/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149041317","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Accumulation and Genotoxicity of UiO-66 Nanoparticles in Freshwater Fish Nothobranchius rachovii. UiO-66纳米颗粒在淡水鱼中蓄积及遗传毒性研究
IF 4.6
Journal of Xenobiotics Pub Date : 2026-09-16 DOI: 10.3390/jox16050175
Natalia Abramenko, Vadim Vergun, Julia Jukova, Varvara Topolenko, Sergey Simanovsky, Vera Isaeva, Eugene Krysanov, Leonid Kustov
{"title":"Accumulation and Genotoxicity of UiO-66 Nanoparticles in Freshwater Fish <i>Nothobranchius rachovii</i>.","authors":"Natalia Abramenko, Vadim Vergun, Julia Jukova, Varvara Topolenko, Sergey Simanovsky, Vera Isaeva, Eugene Krysanov, Leonid Kustov","doi":"10.3390/jox16050175","DOIUrl":"10.3390/jox16050175","url":null,"abstract":"<p><p>Metal-organic frameworks (MOFs) possess remarkable physicochemical properties, making them highly attractive candidates for advanced drug delivery, catalysis, water purification, gas separation, and biomedical application. Thus, it is important to understand its toxic effect on the environment and human health prior to wide practical application. In this study, UiO-66 nanoparticles (Zr<sub>6</sub>O<sub>4</sub>(OH)<sub>4</sub>-octahedral clusters with benzene-1,4-dicarboxylate linkers) were synthesized and characterized by XRD, SEM, and TEM techniques. The genotoxicity and accumulation of UiO-66 were investigated towards freshwater fish, <i>Nothobranchius rachovii</i>, for the first time. To gain a better understanding of the effects of UiO-66 nanoparticles towards <i>N. rachovii</i>, fish were exposed to UiO-66, the linker, and zirconium salts. The genotoxic risk caused by UiO-66 was detected by analyzing the Chromosome Aberrations (CAs), frequencies of Sister Chromatid Exchanges (SCEs), mitotic index, and accumulations of Zr in tissues of fish treated with UiO-66 samples, linker, zirconium salt, and non-exposed control subjects.</p>","PeriodicalId":42356,"journal":{"name":"Journal of Xenobiotics","volume":"16 5","pages":""},"PeriodicalIF":4.6,"publicationDate":"2026-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13608222/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149040703","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Cumulative and Interactive Effects of Heavy Metal Mixtures Across Neurodegenerative Diseases: A Comparative Review of Alzheimer, Parkinson, Amyotrophic Lateral Sclerosis and Multiple Sclerosis. 重金属混合物在神经退行性疾病中的累积和相互作用:阿尔茨海默病、帕金森病、肌萎缩侧索硬化症和多发性硬化症的比较综述。
IF 4.6
Journal of Xenobiotics Pub Date : 2026-09-16 DOI: 10.3390/jox16050174
Ivona Mitu, Ioana-Cezara Caba, Irina Macovei
{"title":"Cumulative and Interactive Effects of Heavy Metal Mixtures Across Neurodegenerative Diseases: A Comparative Review of Alzheimer, Parkinson, Amyotrophic Lateral Sclerosis and Multiple Sclerosis.","authors":"Ivona Mitu, Ioana-Cezara Caba, Irina Macovei","doi":"10.3390/jox16050174","DOIUrl":"10.3390/jox16050174","url":null,"abstract":"<p><p>Heavy metals and metalloids are persistent environmental contaminants that accumulate in the central nervous system and interact with endogenous essential metals, yet most neurotoxicological research continues to treat metals as independent agents rather than as co-occurring mixtures. This review systematically compares the evidence for cumulative and interactive effects of heavy metal mixtures across four major neurodegenerative diseases-Alzheimer's disease (AD), Parkinson's disease (PD), amyotrophic lateral sclerosis (ALS), and multiple sclerosis (MS)-asking which metal combinations have been directly documented for each disease, and whether these patterns are disease-specific or shared. Following a PubMed search (January 2016-June 2026), 93 unique studies were included (AD: 49; PD: 38; ALS: 19; MS: 18; 31 shared across diseases). Combined exposure to lead, cadmium, arsenic, and mercury is linked to amyloid-beta accumulation and dementia risk in AD; manganese-vanadium co-exposure produces more severe dopaminergic damage in PD than either metal alone, with manganese activating the familial PD gene LRRK2; a multi-metal mixture in ALS was associated with a three-fold higher disease risk independent of genetic susceptibility; and MS showed almost no designed mixture studies despite considerable single-metal data, with conflicting findings across cohorts. Three general mechanisms were identified: competition at shared membrane transporters (notably DMT1), sequestration by metal-binding proteins, and direct synergistic or antagonistic interactions, in which essential elements can modulate toxic-metal handling. Mixture-statistics approaches (WQS, BKMR), already established for AD and PD, should be extended to MS to close this evidence gap.</p>","PeriodicalId":42356,"journal":{"name":"Journal of Xenobiotics","volume":"16 5","pages":""},"PeriodicalIF":4.6,"publicationDate":"2026-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13608789/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149041163","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Translational Gaps in Assessing the Obesogenic Effects of Herbicides: A Scoping Review. 除草剂致肥效应评估的翻译缺口:范围综述。
IF 4.6
Journal of Xenobiotics Pub Date : 2026-09-13 DOI: 10.3390/jox16050173
Marco Antonio Ramírez-Vargas, Cristian Oswaldo Bravo-Nava, Ma Elena Moreno-Godínez, Gerardo Huerta-Beristain, Eugenia Flores-Alfaro, Guillermina Vences-Velázquez, José Ángel Cahua-Pablo
{"title":"Translational Gaps in Assessing the Obesogenic Effects of Herbicides: A Scoping Review.","authors":"Marco Antonio Ramírez-Vargas, Cristian Oswaldo Bravo-Nava, Ma Elena Moreno-Godínez, Gerardo Huerta-Beristain, Eugenia Flores-Alfaro, Guillermina Vences-Velázquez, José Ángel Cahua-Pablo","doi":"10.3390/jox16050173","DOIUrl":"10.3390/jox16050173","url":null,"abstract":"<p><p>Obesity is a disease characterized by excessive accumulation of adipose tissue. It is a multifactorial condition arising from complex interactions among genetic background, lifestyle-related factors (such as physical inactivity, socioeconomic and cultural determinants), and environmental factors, including dietary patterns and exposure to environmental pollutants. In this context, exposure to environmental pollutants has been considered an independent risk factor for the development of obesity. However, the evidence linking herbicide exposure and obesity is limited. Therefore, the present scoping review aimed to map the available evidence regarding the obesogenic effects of herbicides across <i>in vitro</i>, <i>in vivo</i>, and epidemiological models, evaluate their translational concordance, and identify methodological gaps in the available literature. A systematic literature search was conducted in PubMed, Web of Science, and Scopus to identify studies reporting the effect of herbicide exposure and obesity-related endpoints. The search was limited to March 2026. A total of 24 studies fully met our eligibility criteria and were classified into <i>in vitro</i>, <i>in vivo</i>, and epidemiological evidence categories. The findings revealed a substantial disconnect across the different levels of evidence. In both <i>in vitro</i> and <i>in vivo</i> studies, the concentrations and doses tested often did not reflect realistic exposure scenarios, thereby limiting the applicability of these findings to human health risk assessment. In contrast, epidemiological studies frequently relied on obesity indicators with limited sensitivity and specificity, such as body mass index (BMI). Overall, the evidence suggests limited external validity in population-based studies and the arbitrary selection of concentrations and doses in experimental models.</p>","PeriodicalId":42356,"journal":{"name":"Journal of Xenobiotics","volume":"16 5","pages":""},"PeriodicalIF":4.6,"publicationDate":"2026-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13608544/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149041268","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Air Pollution, Temperature, and Demographic Vulnerability as Determinants of Cause-Specific Mortality in Portugal. 空气污染、温度和人口脆弱性是葡萄牙死因特异性死亡率的决定因素。
IF 4.6
Journal of Xenobiotics Pub Date : 2026-09-12 DOI: 10.3390/jox16050172
João Simões, Alexandra Bernardo, Luísa Lima Gonçalves, José Brito
{"title":"Air Pollution, Temperature, and Demographic Vulnerability as Determinants of Cause-Specific Mortality in Portugal.","authors":"João Simões, Alexandra Bernardo, Luísa Lima Gonçalves, José Brito","doi":"10.3390/jox16050172","DOIUrl":"10.3390/jox16050172","url":null,"abstract":"<p><p>Air pollution and temperature are important environmental risk factors for mortality, but variation in risks across causes of death, population groups, and co-exposure conditions remains incompletely characterised. This study used nationwide monthly data from Portugal for the period 2010-2022 to estimate cause-specific mortality risks associated with nitrogen dioxide (NO<sub>2</sub>), fine particulate matter (PM<sub>2.5</sub>), and temperature, while evaluating sex-age interaction structures and selected co-exposure patterns. Mortality from malignant tumours, circulatory diseases, and respiratory diseases was modelled using Generalised Estimating Equations to account for temporal correlation and interaction effects. Pollutant exposures were defined as concentrations exceeding the 2021 World Health Organization air quality guideline values. Associations varied by cause of death. Respiratory mortality showed the strongest environmental association, with a 1.4% increase in risk per 1 μg/m<sup>3</sup> increase in NO<sub>2</sub> above the guideline value (RR 1.014, 95% CI 1.009-1.019), and the highest predicted risk was observed among males aged ≥65 years (RR 142.610, 95% CI 142.200-143.020). Circulatory mortality was also associated with NO<sub>2</sub> (RR 1.005, 95% CI 1.001-1.008) and showed a submultiplicative sex-age interaction (RR 0.344, 95% CI 0.343-0.344), indicating attenuation of sex differences at older ages. Malignant tumour mortality showed weaker environmental associations but a greater-than-multiplicative sex-age interaction (RR 1.117) and attenuation of the NO<sub>2</sub> association at higher PM<sub>2.5</sub> levels, although the pollutant-related findings were less robust in sensitivity analyses. These findings indicate that mortality risks are not uniform across causes of death or population groups, supporting the value of locally derived, demographically stratified estimates for environmental health assessment and targeted public health strategies.</p>","PeriodicalId":42356,"journal":{"name":"Journal of Xenobiotics","volume":"16 5","pages":""},"PeriodicalIF":4.6,"publicationDate":"2026-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13608210/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149040677","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Ultrashort-Chain and Short-Chain Per- and Polyfluoroalkyl Substances Are Universal Contaminants in Wines: A Comprehensive Survey of Red, White, Rosé, and Sparkling Samples. 超短链、短链全氟烷基和多氟烷基物质是葡萄酒中的普遍污染物:红葡萄酒、白葡萄酒、桃红葡萄酒和起泡酒样品的综合调查。
IF 4.6
Journal of Xenobiotics Pub Date : 2026-09-11 DOI: 10.3390/jox16050171
Shun-Hsin Liang, Justin A Steimling
{"title":"Ultrashort-Chain and Short-Chain Per- and Polyfluoroalkyl Substances Are Universal Contaminants in Wines: A Comprehensive Survey of Red, White, Rosé, and Sparkling Samples.","authors":"Shun-Hsin Liang, Justin A Steimling","doi":"10.3390/jox16050171","DOIUrl":"10.3390/jox16050171","url":null,"abstract":"<p><p>Ultrashort-chain (USC) per- and polyfluoroalkyl substances (PFAS) are increasingly detected in environmental and drinking water systems, yet information regarding their occurrence in alcoholic beverages remains limited. The analysis of USC PFAS in wine is particularly challenging because of their high polarity and the complex composition of wine matrices. This study presents a streamlined analytical method for the simultaneous determination of 42 PFAS, including C1-C13 perfluoroalkyl carboxylic and sulfonic acids, in red, white, rosé, and sparkling wines. Chromatographic separation was achieved using a polar-embedded alkyl-phase liquid chromatography column, providing enhanced retention of USC PFAS while maintaining adequate performance for longer-chain analytes. A dilute-and-shoot sample preparation approach combined with 18 isotopically labeled internal standards enabled efficient analysis with minimal sample handling. Method verification using PFAS-spiked wine samples demonstrated satisfactory accuracy (recoveries within ±30% of nominal values) and precision (%RSD < 15%) across analyte-specific calibration ranges of 1-2500 ng/L. Application to commercial wines revealed the widespread occurrence of trifluoroacetic acid (TFA), trifluoromethanesulfonic acid (TFMS), perfluoropropionic acid (PFPrA), and perfluorobutanoic acid (PFBA) across all wine categories examined. These findings demonstrate the feasibility of comprehensive PFAS monitoring in wines and highlight the importance of including USC PFAS in exposure assessments of beverages.</p>","PeriodicalId":42356,"journal":{"name":"Journal of Xenobiotics","volume":"16 5","pages":""},"PeriodicalIF":4.6,"publicationDate":"2026-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13608146/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149041289","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Toxicological Assessment of the Marine-Derived Cyclic Dipeptide Cyclo(Pro-Tyr) Using In Vitro, Zebrafish Embryo, and BALB/c Mouse Models. 海洋来源环二肽Cyclo(Pro-Tyr)体外、斑马鱼胚胎和BALB/c小鼠模型的毒理学评价
IF 4.6
Journal of Xenobiotics Pub Date : 2026-09-09 DOI: 10.3390/jox16050170
Shana Balachandran, Madan Kumar Arumugam, Rakhee Rathnam Kalari Kandy
{"title":"Toxicological Assessment of the Marine-Derived Cyclic Dipeptide Cyclo(Pro-Tyr) Using In Vitro, Zebrafish Embryo, and BALB/c Mouse Models.","authors":"Shana Balachandran, Madan Kumar Arumugam, Rakhee Rathnam Kalari Kandy","doi":"10.3390/jox16050170","DOIUrl":"10.3390/jox16050170","url":null,"abstract":"<p><p>Cyclo(Pro-Tyr), a marine-derived cyclic dipeptide, has demonstrated anticancer activity, but its toxicological profile remains insufficiently characterized. The present study evaluated the preliminary toxicological effects of Cyclo(Pro-Tyr) using complementary in vitro cytotoxicity, zebrafish embryo developmental toxicity, and sub-acute oral toxicity in mice models. Cytotoxicity was assessed in 3T3-L1, HEK293, and HepG2 cells following 24 h exposure to Cyclo(Pro-Tyr) at 0-250 µM. Developmental toxicity was evaluated in zebrafish embryos exposed to 0-1000 µM for up to 96 h post-fertilization. A repeated-dose oral toxicity study was conducted in male and female BALB/c mice administered Cyclo(Pro-Tyr) at 100 or 500 mg/kg/day for 30 consecutive days, followed by hematological, serum biochemical, organ-weight, and histopathological assessments. Cyclo(Pro-Tyr) produced concentration-dependent reductions in cellular viability, with pronounced effects at the upper concentrations tested. In zebrafish embryos, exposure to 750 and 1000 µM was associated with increased mortality, reduced hatchability, developmental malformations, and reduced body length. In mice, repeated oral administration did not produce mortality, overt clinical toxicity, or significant changes in body weight or relative liver and kidney weights. However, dose-dependent alterations in selected hematological and serum biochemical parameters were observed, particularly at 500 mg/kg, accompanied by mild inflammatory and degenerative changes in hepatic and renal tissues. Overall, Cyclo(Pro-Tyr) exhibited concentration-dependent cellular and developmental toxicity at higher exposure concentrations and produced mild systemic alterations following repeated oral administration at the higher tested dose. These findings provide preliminary toxicological information relevant to the further preclinical evaluation of Cyclo(Pro-Tyr) as a marine-derived bioactive compound.</p>","PeriodicalId":42356,"journal":{"name":"Journal of Xenobiotics","volume":"16 5","pages":""},"PeriodicalIF":4.6,"publicationDate":"2026-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13608656/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149041299","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Empagliflozin Targets NF-κB Signaling Through PTGS2 and TLR4 in Polycystic Ovary Syndrome: A Drug Repurposing Study and Molecular Simulation. 恩格列净在多囊卵巢综合征中通过PTGS2和TLR4靶向NF-κB信号:药物再利用研究和分子模拟
IF 4.6
Journal of Xenobiotics Pub Date : 2026-09-07 DOI: 10.3390/jox16050169
Ikhwandi Chandra Nugraha, Ami Febriza, Asdar Tajuddin, Suryani As'ad
{"title":"Empagliflozin Targets NF-κB Signaling Through PTGS2 and TLR4 in Polycystic Ovary Syndrome: A Drug Repurposing Study and Molecular Simulation.","authors":"Ikhwandi Chandra Nugraha, Ami Febriza, Asdar Tajuddin, Suryani As'ad","doi":"10.3390/jox16050169","DOIUrl":"10.3390/jox16050169","url":null,"abstract":"<p><p>Polycystic ovary syndrome (PCOS) is a multifactorial endocrine disorder characterized by chronic inflammation, insulin resistance, and reproductive dysfunction. Although empagliflozin, a sodium-glucose cotransporter-2 inhibitor, has demonstrated anti-inflammatory and metabolic benefits, its molecular mechanisms in PCOS remain poorly understood. This study investigated the anti-inflammatory mechanisms of empagliflozin in PCOS using network pharmacology, molecular docking, and molecular dynamics simulations. Potential drug targets were identified using SwissTargetPrediction and SuperPred, while PCOS- and inflammation-related genes were obtained from GeneCards. Overlapping targets were subjected to Gene Ontology, Kyoto Encyclopedia of Genes and Genomes, protein-protein interaction network, and hub gene analyses. Molecular docking and 50 ns molecular dynamics simulations were performed to evaluate binding affinity and complex stability. Key inflammatory targets identified included TNF, IL6, IL1B, TLR4, STAT3, and PTGS2, with significant enrichment in cytokine-mediated signaling, TNF signaling, and NF-κB pathways. Empagliflozin showed strong binding affinities for PTGS2 (-9.0 kcal/mol) and TLR4 (-8.8 kcal/mol), while molecular dynamics simulations demonstrated stable protein-ligand complexes throughout the simulation. These findings suggest that empagliflozin may alleviate PCOS-associated inflammation by modulating the TLR4/NF-κB/PTGS2 signaling axis, supporting its potential as a repurposed therapeutic agent for PCOS and providing a foundation for future experimental validation.</p>","PeriodicalId":42356,"journal":{"name":"Journal of Xenobiotics","volume":"16 5","pages":""},"PeriodicalIF":4.6,"publicationDate":"2026-09-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13608632/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149041149","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Individual and Combined Effects of Commercial Glyphosate and Dicamba-Based Herbicide Formulations on Cytotoxicity, Oxidative Stress and Cell Death on Human Intestinal Caco-2 Cells. 商业草甘膦和麦草畏除草剂配方对人类肠道Caco-2细胞的细胞毒性、氧化应激和细胞死亡的单独和联合影响
IF 4.6
Journal of Xenobiotics Pub Date : 2026-09-04 DOI: 10.3390/jox16050168
Gisele de Paula Júlio Garcia, Carolina Silva Schiebel, Maiara Vicentini, Daniele Maria-Ferreira, Izonete Cristina Guiloski
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