Supplementary File 1: Cytotoxicity Data for 26 Quinine Derivatives in Leukemia Cell Lines

26 synthesized quinine derivatives were evaluated for cytotoxicity against CEM and Jurkat leukemia cell lines and non-cancerous fibroblasts. Compound 22 showed the highest potency and selectivity (CC50 = 2.25 ± 0.03 µM; SCI = 4.5) and was identified as a PIM-1 kinase inhibitor. The dataset, authored by Viviana Donoso-Bustamante and last updated in April 2026, contains mechanistic study results including apoptosis induction via mitochondrial depolarization.

Use Cases

• Identify promising PIM-1 kinase inhibitors based on cytotoxicity and selectivity data for 26 compounds.
• Analyze structure-activity relationships for quinine derivatives using synthesized compound data.
• Validate molecular docking and dynamics simulation results against experimental cytotoxicity findings.
• Study apoptosis mechanisms, including mitochondrial membrane depolarization and caspase activation, induced by compound 22.

Strengths

• Includes cytotoxicity data for 26 synthesized compounds against specific cell lines (CEM, Jurkat, Hs-27).
• Provides specific potency metrics for the lead compound, such as CC50 = 2.25 ± 0.03 µM and a selectivity index (SCI = 4.5).
• Contains results from mechanistic studies like molecular docking, dynamics simulations, and MM/GBSA binding free energy values.

Limitations

• Description metadata is limited; actual data quality requires manual inspection after download.
• Column-level documentation is absent; field semantics must be inferred after download.
• The dataset is small (2.0 MB), which may limit the scope of analysis.

Provenance

Source

figshare

Collection Method

Likely contains synthesized experimental data from in vitro cytotoxicity assays and computational simulations.

Freshness

Last updated 2026-04-21 04:11:02; freshness should be verified.