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

Xiaobo Zhang's dataset, published on figshare in April 2026, contains data related to the first peptide inhibitor targeting the talin2-β-integrin interaction. The dataset includes molecular dynamics simulation results and experimental data showing the inhibitor's nanomolar binding affinity and potent antitumor activity in breast cancer models. The primary data format is PDB files, with a total size of 305.1 KB.

Use Cases

• Validate molecular docking and virtual screening pipelines based on the described PDB structures and binding affinity data.
• Benchmark molecular dynamics simulation stability for protein-peptide interactions based on the described MD simulation results.
• Model structure-activity relationships for peptide inhibitors based on the described in vitro and in vivo efficacy data.
• Train predictive models for cellular uptake and localization based on the described cytoplasmic localization feature.

Strengths

• Includes specific experimental results, such as a binding affinity (Kd) of 8.05 ± 0.17 nM for the peptide inhibitor.
• Provides in vivo antitumor activity data from breast cancer models, a key validation step.
• Contains molecular dynamics simulation data indicating stable binding, supporting the structural mechanism.

Limitations

• Row count is unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• The dataset is very small (305.1 KB), indicating a limited scope focused on a specific compound and its validation.

Provenance

Source

Xiaobo Zhang via figshare

Collection Method

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

Time Range

Publication date suggests research was conducted prior to April 2026.

Freshness

Last updated 2026-04-23 04:13:51; freshness should be verified.

Geography

Likely laboratory-based research; specific geographic coverage is not stated.