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

A dataset from a pharmacology study describes the first peptide inhibitor targeting the talin2-β-integrin interaction. The dataset likely contains molecular dynamics simulation data and experimental results for Peptide-2, which exhibited nanomolar binding affinity and potent antitumor activity in MDA-MB-231 breast cancer cells. The data was authored by Xiaobo Zhang and last updated on 2026-04-23.

Use Cases

• Validate molecular docking and virtual screening workflows based on the described structure-based discovery method.
• Analyze protein-ligand binding stability based on the molecular dynamics simulation results mentioned in the description.
• Study cellular uptake and localization patterns based on the described favorable pharmacokinetic characteristics of the peptide.
• Model antitumor efficacy and toxicity profiles based on the in vitro and in vivo activity data described.

Strengths

• Includes specific binding affinity data (Kd = 8.05 ± 0.17 nM) for the identified peptide inhibitor.
• Describes in vivo antitumor activity and in vitro serum stability, providing multi-faceted validation.
• File format is PDB, a standard for representing 3D structures of molecules.

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 small (304.9 KB), indicating a limited scope focused on a specific compound.

Provenance

Source

figshare

Collection Method

Data likely generated through structure-based virtual screening and subsequent in vitro/in vivo experimental validation.

Time Range

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Freshness

Last updated 2026-04-23 04:13:54; freshness should be verified.

Geography

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