NFYi5 Inhibitor Discovery: Molecular Docking and Antimitogenic Properties

Aggregating results from an in silico screen of eight million compounds to identify a novel NF-Y transcription factor inhibitor. The identified compound, NFYi5, is characterized by its ability to reduce NF-Y activity, impair NF-Y-DNA binding, and accelerate NF-YA protein degradation, reducing its half-life from 16.5 ± 1.5 h to 8.5 ± 0.7 h. The data supports NFYi5 as a potential lead compound for therapeutic development in NF-Y-driven diseases.

Use Cases

• Analyze the molecular docking scores from the eight million compound screen to identify structural features correlated with NF-YB/NF-YC dimer binding.
• Model the relationship between NFYi5 concentration and the reduction in NF-Y target gene mRNA levels to quantify inhibitory potency.
• Correlate NFYi5 treatment data with cell proliferation inhibition metrics to establish its antimitogenic properties.
• Use the NF-YA protein degradation half-life data (reduced from 16.5h to 8.5h) to model the compound's mechanism of action and pharmacokinetic parameters.

Strengths

• Data originates from a structured in silico screen of eight million compounds, providing a large-scale starting point for analysis.
• Includes specific, quantified biological outcomes such as the reduction of NF-YA protein half-life from 16.5 ± 1.5 h to 8.5 ± 0.7 h.
• The study provides proof-of-concept for the pharmacological tractability of the NF-Y transcription factor, a target in multiple pathologies.

Limitations

• The dataset is very small at 14.3 KB, indicating limited scope and likely a summary of results rather than raw screening data.
• The specific data structure, column names, and row count are unknown, complicating direct analysis without further inspection.
• As a proof-of-concept study, the data may be preliminary and require validation in larger, independent experimental series.

Provenance

Source

Reza Ebrahimighaei via figshare.

Collection Method

In silico molecular docking screen of a compound library, followed by experimental validation of the lead compound NFYi5.

Freshness

Last updated on 2026-03-20.