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

A 304.8 KB dataset containing structural and experimental data for Peptide-2, a novel inhibitor discovered via virtual screening. The data, authored by Xiaobo Zhang and last updated on 2026-04-23, includes PDB files likely detailing the molecular interaction between the peptide and the talin2 protein target.

Use Cases

• Analyzing protein-ligand binding stability based on the molecular dynamics simulations mentioned in the description
• Evaluating in vitro and in vivo antitumor activity based on the described cell proliferation, migration, and invasion assays
• Studying pharmacokinetic characteristics based on the described serum stability and in vivo profile
• Investigating focal adhesion kinase (FAK) signaling inhibition based on the described phosphorylation results

Strengths

• Includes a specific binding affinity measurement (Kd = 8.05 ± 0.17 nM) for the inhibitor
• Describes favorable in vitro selective inhibition and in vivo antitumor activity without obvious toxicity
• Data is structured in the PDB format, a standard for molecular structure representation

Limitations

• Column-level documentation is absent; field semantics must be inferred after download
• Row count is unknown, which may limit suitability assessment
• The dataset is very small (304.8 KB), indicating a limited scope focused on a single compound

Provenance

Source

figshare

Collection Method

Structure-based virtual screening and subsequent in vitro/in vivo experimental validation.

Time Range

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Freshness

Last updated 2026-04-23 04:13:56; freshness should be verified

Geography

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