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Page 1
Systematic evaluation of Tox21 compounds that target beta-adrenergic receptors and their role in cardiotoxicity.
Luo X, Zhang L, Sakamuru S, Adesina PA, Zhao J, Xia M, Xu T, Ngan DK, Travers J, Wood S, Sukhawanit R, Garrison A, Klumpp-Thomas C, Ferguson SS, Zhu H, Hall MD, Reif DM, Huang R. Luo X, et al. Among authors: ferguson ss, reif dm. Toxicol Appl Pharmacol. 2025 Sep 14;505:117567. doi: 10.1016/j.taap.2025.117567. Online ahead of print. Toxicol Appl Pharmacol. 2025. PMID: 40957459 Free PMC article.
beta-adrenergic receptors play important roles in heart failure and drug-induced cardiotoxicity (DICT). The Tox21 10 K library of drugs and environmental chemicals have been tested for their activity against beta-adrenergic receptor subtypes 1 and 2 (ADRB1 and ADRB2), as w …
beta-adrenergic receptors play important roles in heart failure and drug-induced cardiotoxicity (DICT). The Tox21 10 K library of dru …
Profiling the Tox21 Compound Library for Their Inhibitory Effects on Cytochrome P450 Enzymes.
Sakamuru S, Travers J, Klumpp-Thomas C, Huang R, Witt KL, Ferguson SS, Simmons SO, Reif DM, Simeonov A, Xia M. Sakamuru S, et al. Among authors: witt kl, ferguson ss, reif dm. Int J Mol Sci. 2025 May 22;26(11):4976. doi: 10.3390/ijms26114976. Int J Mol Sci. 2025. PMID: 40507787 Free PMC article.
To evaluate the effects of environmental chemicals on the activities of these important CYP enzyme families, we screened the Tox21 10K compound library to identify chemicals that inhibit CYP1A2, 2C9, 2C19, 2D6, and 3A4 enzymes. ...
To evaluate the effects of environmental chemicals on the activities of these important CYP enzyme families, we screened the Tox21 10 …
Expanded Tox21 biological assay panel for the prediction of drug-induced liver injury and cardiotoxicity.
Xu T, Ooka M, Zhao J, Sakamuru S, Ngan DK, Zhang L, Yang S, Travers J, Xia M, Zhao T, Klumpp-Thomas C, Zhu H, Hall MD, Ferguson S, Shaw ND, Reif DM, Simeonov A, Huang R. Xu T, et al. Among authors: shaw nd, ferguson s, reif dm. Environ Health Perspect. 2025 Jun 6. doi: 10.1289/EHP16190. Online ahead of print. Environ Health Perspect. 2025. PMID: 40478799
BACKGROUND: Toxicology in the 21(st) Century (Tox21) assay data provide a valuable resource for the prediction of in vivo toxicity using machine learning models. However, the performances of these models previously developed using the pre-existing Tox21 assay data w …
BACKGROUND: Toxicology in the 21(st) Century (Tox21) assay data provide a valuable resource for the prediction of in vivo toxicity us …
Application of cytochrome P450 enzyme assays to predict p53 inducers and AChE inhibitors that require metabolic activation.
Ngan DK, Sakamuru S, Zhao J, Xia M, Ferguson SS, Reif DM, Simeonov A, Huang R. Ngan DK, et al. Among authors: ferguson ss, reif dm. Toxicol Appl Pharmacol. 2025 Jun;499:117315. doi: 10.1016/j.taap.2025.117315. Epub 2025 Apr 1. Toxicol Appl Pharmacol. 2025. PMID: 40180188
Previously, metabolically active compounds from the Tox21 10 K compound library were identified using assays probing two targets, p53 and acetylcholinesterase (AChE), in the presence and absence of human or rat liver microsomes, due to the established roles of cytochrome P …
Previously, metabolically active compounds from the Tox21 10 K compound library were identified using assays probing two targets, p53 …
Lessons learned from evaluating defined chemical mixtures in a high-throughput estrogen receptor assay system.
Parham F, Eccles KM, Rider CV, Sakamuru S, Xia M, Huang R, Tice RR, Dinse GE, DeVito MJ. Parham F, et al. Toxicol Sci. 2025 May 1;205(1):191-204. doi: 10.1093/toxsci/kfaf020. Toxicol Sci. 2025. PMID: 39972627 Free PMC article.
In this article, we provide a proof of concept evaluating the utility of the U.S. Tox21 high-throughput screening approach to assess the hazard of chemical mixtures using 2 estrogen receptor (ER) assays. A subset of chemicals identified in Phase I of the Tox21 progr …
In this article, we provide a proof of concept evaluating the utility of the U.S. Tox21 high-throughput screening approach to assess …
Identification of Environmental Compounds That May Trigger Early Female Puberty by Activating Human GnRHR and KISS1R.
Yang S, Zhang L, Khan K, Travers J, Huang R, Jovanovic VM, Veeramachaneni R, Sakamuru S, Tristan CA, Davis EE, Klumpp-Thomas C, Witt KL, Simeonov A, Shaw ND, Xia M. Yang S, et al. Among authors: witt kl, shaw nd. Endocrinology. 2024 Aug 27;165(10):bqae103. doi: 10.1210/endocr/bqae103. Endocrinology. 2024. PMID: 39254333 Free PMC article.
We used GnRHR or KISS1R-expressing HEK293 cells to screen the Tox21 10K compound library, a compendium of pharmaceuticals and environmental compounds, for GnRHR and KISS1R activation. ...Molecular docking revealed a potential interaction between GnRHR and 5 agonists, with …
We used GnRHR or KISS1R-expressing HEK293 cells to screen the Tox21 10K compound library, a compendium of pharmaceuticals and environ …
Data-driven derivation of an adverse outcome pathway linking vascular endothelial growth factor receptor (VEGFR), endocrine disruption, and atherosclerosis.
Ehrlich D, Krishna S, Kleinstreuer N. Ehrlich D, et al. Among authors: kleinstreuer n. ALTEX. 2024;41(4):617-632. doi: 10.14573/altex.2403211. Epub 2024 Jul 8. ALTEX. 2024. PMID: 38979646 Free article.
Here, we used HTS data to formulate an AOP relating VEGF signaling perturbation to atherosclerosis. ToxCast, Tox21, and PubChem data were evaluated to obtain bioprofiles of 4165 compounds active in assays targeting VEGFR. ...
Here, we used HTS data to formulate an AOP relating VEGF signaling perturbation to atherosclerosis. ToxCast, Tox21, and PubChem data …
Development and validation of CYP26A1 inhibition assay for high-throughput screening.
Sakamuru S, Ma D, Pierro JD, Baker NC, Kleinstreuer N, Cali JJ, Knudsen TB, Xia M. Sakamuru S, et al. Among authors: kleinstreuer n. Biotechnol J. 2024 Jun;19(6):e2300659. doi: 10.1002/biot.202300659. Biotechnol J. 2024. PMID: 38863121 Free PMC article.
To validate the assay, we tested a subset of 39 compounds that included known CYP26 inhibitors and retinoids, as well as positive and negative control compounds selected from the literature and/or the ToxCast/Tox21 portfolio. Known CYP26A1 inhibitors were confirmed, and pr …
To validate the assay, we tested a subset of 39 compounds that included known CYP26 inhibitors and retinoids, as well as positive and negati …
Use of Tox21 screening data to profile PFAS bioactivities on nuclear receptors, cellular stress pathways, and cytochrome p450 enzymes.
Ooka M, Sakamuru S, Zhao J, Qu Y, Fang Y, Tao D, Huang R, Ferguson S, Reif D, Simeonov A, Xia M. Ooka M, et al. Among authors: reif d, ferguson s. J Hazard Mater. 2024 Jul 15;473:134642. doi: 10.1016/j.jhazmat.2024.134642. Epub 2024 May 17. J Hazard Mater. 2024. PMID: 38776814 Free PMC article.
In this study, we first analyzed the bioactivity of PFAS using Tox21 screening data surveying more than 75 assay endpoints (e.g., nuclear receptors, stress response, and metabolism) to understand the toxicity of non-legacy PFAS and investigate potential new targets of PFAS …
In this study, we first analyzed the bioactivity of PFAS using Tox21 screening data surveying more than 75 assay endpoints (e.g., nuc …
Reflected generalized concentration addition and Bayesian hierarchical models to improve chemical mixture prediction.
Zilber D, Messier K. Zilber D, et al. Among authors: messier k. PLoS One. 2024 Mar 28;19(3):e0298687. doi: 10.1371/journal.pone.0298687. eCollection 2024. PLoS One. 2024. PMID: 38547186 Free PMC article.
We then apply our method to a challenging data set of individual chemical and mixture responses where the target is an androgen receptor (Tox21 AR-luc). Our results show significantly improved predictions for larger mixtures. ...
We then apply our method to a challenging data set of individual chemical and mixture responses where the target is an androgen receptor ( …
24 results