Structure-Based Discovery of a Talin2-β-Integrin Inhibitor with In Vivo Antitumor Activity

Peptide-2 exhibits nanomolar binding affinity for talin2 (Kd = 8.05 ± 0.17 nM) and potent in vivo antitumor activity in breast cancer models. This dataset, shared by Xiaobo Zhang on figshare in April 2026, contains results from structure-based virtual screening and molecular dynamics simulations. The data likely includes metrics on binding affinity, in vitro and in vivo inhibition, and pharmacokinetic characteristics for the novel peptide inhibitor.

Use Cases

• Validate structure-based virtual screening hits based on reported binding affinity and selectivity data.
• Model peptide-protein interaction stability based on molecular dynamics simulation results mentioned in the description.
• Assess antitumor efficacy and toxicity profiles based on in vitro and in vivo activity data for MDA-MB-231 cells and HUVECs.
• Analyze pharmacokinetic and serum stability characteristics for potential therapeutic peptides.

Strengths

• Includes a specific nanomolar binding affinity measurement (Kd = 8.05 ± 0.17 nM).
• Reports in vivo antitumor activity results without obvious toxicity.
• Describes favorable in vitro serum stability and in vivo pharmacokinetic characteristics.

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 (1.6 KB), indicating limited scope and likely summary-level results.

Provenance

Source

figshare, author Xiaobo Zhang.

Collection Method

Structure-based virtual screening, molecular dynamics simulations, and in vitro/in vivo assays.

Time Range

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Freshness

Last updated 2026-04 23 04:13:58; freshness should be verified.

Geography

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