Tetrahydroisoquinoline Derivatives with AChE Inhibition and Antioxidant Activity Data

Supplementary data details 7-aryl tetrahydroisoquinoline derivatives evaluated as dual-target agents for Alzheimer's disease. The dataset contains results from biochemical assays and computational analyses for a synthesized series of compounds. Valentina Ríos authored this file, which was last updated in April 2026.

Use Cases

• Analyze structure-activity relationships between 7-aryl substituent electronics and AChE IC50 values.
• Correlate ORAC assay results with DFT-calculated hydrogen atom transfer thermodynamics.
• Validate molecular docking poses of derivatives within the AChE aromatic gorge.
• Identify key structural features, like intramolecular hydrogen bonding, that influence dual inhibitory activity.

Strengths

• Includes multiple experimental data types: IC50 values from Ellman's assay, ORAC antioxidant scores, and DFT calculation results.
• Provides a coherent chemical series with a defined synthetic strategy for structure-activity analysis.

Limitations

• The dataset is small (5.9 MB), suggesting a limited number of compounds, likely fewer than 100.
• Data is embedded in a DOCX file, requiring extraction and formatting for computational analysis.
• No explicit column names or row counts are provided, complicating direct programmatic use.

Provenance

Source

figshare, authored by Valentina Ríos.

Collection Method

Data generated from synthetic chemistry, biochemical assays (Ellman's, ORAC), and computational studies (docking, DFT).

Freshness

Last updated in April 2026, indicating recent research.