New Docking, Molecular Dynamics, and QSAR Models to Predict Disruption of Human and Rat Transthyretin Function by Per- and Polyfluoroalkyl Substances (PFAS)

Nuno M. S. Almeida; Heather M. Bolstad; Scott Coffin; Sana Majid; Angela K. Wilson; Anatoly A. Soshilov

doi:10.1021/acs.chemrestox.5c00424

April 27, 2026Chemical Research in ToxicologyOpen Access

New Docking, Molecular Dynamics, and QSAR Models to Predict Disruption of Human and Rat Transthyretin Function by Per- and Polyfluoroalkyl Substances (PFAS)

View Full Paper

Ask AI

Bookmark

Share

Key Points

The aim is to develop reliable predictive toxicity models for per- and polyfluoroalkyl substances (PFAS) affecting transthyretin function.
Employ docking and molecular dynamics simulations alongside QSAR models.
Validate predictive models using available experimental data.
Consider toxicokinetic differences in interchemical comparisons.
Developed predictive models demonstrate significant potential for assessing the toxicity of PFAS.
Highlighted the necessity of validating toxicity predictions against experimental results.
Illustrated the impact of toxicokinetic variations on comparisons across different PFAS compounds.

Implication

Evaluates predictive toxicity models for PFAS disrupting transthyretin function, indicating implications for toxicokinetic assessments.

Abstract

levels, supporting the AOP. The development of reliable predictive toxicity models for PFAS requires extensive validation, maximal use of available experimental data, and careful consideration of toxicokinetic differences in interchemical comparisons.

Discussion

No takes yet. Share an insight, caveat, or question.

Cite This Study

Almeida et al. (2026) studied this question.

synapsesocial.com/papers/69f2f0e31e5f7920c6386f1f https://doi.org/10.1021/acs.chemrestox.5c00424

View Full Paper

Ask AI

Bookmark

Share

New Docking, Molecular Dynamics, and QSAR Models to Predict Disruption of Human and Rat Transthyretin Function by Per- and Polyfluoroalkyl Substances (PFAS)

Key Points

Implication

Abstract

Discussion

Cite This Study

New Docking, Molecular Dynamics, and QSAR Models to Predict Disruption of Human and Rat Transthyretin Function by Per- and Polyfluoroalkyl Substances (PFAS)

Key Points

Implication

Abstract

Discussion

Cite This Study

Keep reading

Keep reading