Dioctyl Terephthalate Neurotoxicity Analysis via Network Toxicology and Molecular Dynamics

Data Sheet 1 by Hao Tang, last updated April 10, 2026, details a study on the neurotoxicity mechanisms of the plasticizer dioctyl terephthalate (DOTP). The 1.4 MB document integrates computational network toxicology, molecular docking simulations, and in vivo mouse experiments to identify 90 potential protein targets and core pathways. Results include identified core targets like EGFR and BCL2, molecular docking affinities, and phenotypic validation from behavioral and histological assays.

Use Cases

• Identify potential protein targets for chemical neurotoxicity based on the 90 intersecting targets from network analysis.
• Validate computational docking predictions using the described molecular dynamics simulation stability results.
• Correlate in vivo behavioral and histological outcomes with predicted signaling pathways like oxidative stress and apoptosis.
• Benchmark network toxicology methodologies for hazard assessment of plasticizers and other environmental chemicals.

Strengths

• Integrates multiple methodologies: network toxicology, molecular docking, dynamics simulations, and in vivo validation.
• Identifies a specific set of 90 neurotoxicity-related protein targets and 7 core nodes.
• Released under a permissive CC-BY-4.0 license, facilitating reuse.

Limitations

• The dataset is a 1.4 MB DOCX document; the underlying raw data (e.g., simulation trajectories, experimental measurements) are not directly provided.
• Column-level documentation and sample data are unavailable, requiring manual inspection after download.
• Row count and data structure are unknown, which may limit suitability assessment for computational analysis.

Provenance

Source

Hao Tang via figshare.

Collection Method

Computational predictions combined with in vivo mouse experiments.

Time Range

The study's temporal coverage is not specified.

Freshness

Last updated 2026-04-10 05:58:51.

Geography

The study's geographic coverage is not specified.