Structure-Based Discovery of a Talin2-β-Integrin Inhibitor for Breast Cancer Models

A 305.2 KB dataset from figshare contains structural data for Peptide-2, a novel inhibitor identified via virtual screening. The peptide exhibits nanomolar binding affinity (Kd = 8.05 ± 0.17 nM) for talin2 and demonstrated potent in vivo antitumor activity in breast cancer models without significant toxicity. Author Xiaobo Zhang published this research dataset under a CC-BY-NC-4.0 license, last updated on 2026-04-23.

Use Cases

• Validate molecular docking and binding affinity predictions based on the reported Kd value and virtual screening methodology.
• Study the mechanism of focal adhesion kinase (FAK) inhibition based on the described suppression of phosphorylation at Y397 and Y576.
• Analyze in vitro and in vivo pharmacokinetic characteristics based on the mentioned serum stability and antitumor activity data.
• Benchmark peptide inhibitor performance in cell migration and invasion assays based on the results with MDA-MB-231 cells and HUVECs.

Strengths

• Includes a specific, nanomolar binding affinity measurement (Kd = 8.05 ± 0.17 nM) for the inhibitor.
• Describes validation across multiple biological assays, including in vitro cell studies and in vivo antitumor activity.
• Provides molecular dynamics simulation results indicating stable binding, adding computational validation.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment for large-scale ML tasks.
• The dataset's 305.2 KB size indicates a limited scope, likely containing specific structural or summary data rather than large experimental datasets.

Provenance

Source

figshare, author Xiaobo Zhang.

Collection Method

Data likely generated from structure-based virtual screening, molecular dynamics simulations, and subsequent in vitro/in vivo biological assays.

Time Range

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Freshness

Last updated 2026 04-23 04:13:57; freshness should be verified.

Geography

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