A Polypharmacology-Driven Approach to Alzheimer’s Disease and Tauopathies: Rational Design

A figshare dataset by Stefania Demuro, last updated April 2026, containing structural data for novel amino-pyrazole-based compounds designed as multikinase inhibitors. The dataset, 362 KB in size, includes Protein Data Bank (PDB) files for compounds ARN25699 and ARN26646, which were computationally and experimentally designed to target GSK-3β, FYN, and DYRK1A kinases involved in tau pathology. These compounds are proposed as potential therapeutic leads for Alzheimer's disease and related tauopathies.

Use Cases

• Training predictive models for kinase inhibitor binding based on 3D structural data.
• Conducting structure-activity relationship (SAR) analysis for amino-pyrazole scaffolds.
• Virtual screening for novel multi-target directed ligands (MTDLs) against tau-related kinases.
• Studying polypharmacological interactions using the provided GSK-3β/FYN/DYRK1A inhibitor structures.

Strengths

• Includes specific, named lead compounds (ARN25699 and ARN26646) with reported favorable ADME profiles.
• Data is derived from computational and X-ray crystallography-driven SAR exploration.
• File format is the standardized Protein Data Bank (PDB) format for 3D structural data.

Limitations

• The dataset is very small at 362.0 KB, indicating limited scope.
• Row and column counts are unknown, making the data's tabular structure unclear.
• Description metadata is limited; actual data quality requires manual inspection after download.

Provenance

Source

figshare, author Stefania Demuro.

Collection Method

Likely contains data from computational design, synthesis, and X-ray crystallography characterization as described.

Freshness

Last updated 2026-04-29 18:08:25; freshness should be verified.