Molecular Docking and Experimental Data for Natural Alkaloids on Tyrosinase Inhibition

Sebastián Castro-Saavedra's supplementary data from 2026 evaluates alkaloids from Chilean flora for depigmenting potential. The dataset includes results from mushroom tyrosinase inhibition assays (IC50 values), molecular docking affinity scores, and melanin content measurements from human melanocyte and 3D epidermal tissue models. The file is 6.0 MB and was last updated on 2026-04 14.

Use Cases

• Training QSAR models based on IC50 values and molecular docking affinity scores.
• Comparing the depigmenting efficacy of different alkaloid classes based on experimental results from HEMn-DP cells and MelanoDerm™ tissues.
• Analyzing structure-activity relationships for boldine derivatives based on reported potency improvements.
• Validating computational docking predictions against in vitro enzyme inhibition data.

Strengths

• Includes specific experimental results such as IC50 values (e.g., LTS 0.96 mM) and docking affinity energies (e.g., LTS -7.3 kcal/mol).
• Data is derived from multiple validation methods: enzyme assays, molecular docking, cell-based, and 3D tissue models.
• Compounds were isolated or synthesized with confirmed structures and 98% HPLC purity.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• The primary data file is a DOCX document, which may require extraction and formatting for direct computational use.

Provenance

Source

figshare, author Sebastián Castro-Saavedra.

Collection Method

Experimental data from assays and computational docking studies.

Time Range

Publication date suggests data from circa 2026.

Freshness

Last updated 2026-04-14 05:38:36; freshness should be verified.

Geography

Focus on alkaloids from Chilean plant species (Cryptocarya alba, Peumus boldus, Laurelia sempervirens).