QSAR-Based Evaluation of 255 Plant-Derived Larvicidal Agents Against Zika Vector

255 plant-based larvicidal compounds against the Zika vector Aedes aegypti were analyzed using QSAR models developed with CORAL software and Monte Carlo optimization. The dataset includes pLC50 bioactivity values and molecular docking results for selected compounds. S. Lotfi published the data on figshare in 2026.

Use Cases

• Build QSAR models for larvicidal activity based on pLC50 values and SMILES-based descriptors.
• Identify key molecular descriptors influencing bioactivity enhancement or reduction.
• Perform molecular docking studies to investigate binding interactions and conformational poses.
• Validate predictive models using statistical indicators like r2, Q2, IIC, and CII.

Strengths

• Dataset contains 255 distinct plant-derived compounds.
• QSAR models were validated with statistical metrics ranging from 0.6877 to 0.7820 for r2.
• Includes molecular docking studies to complement QSAR analysis.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• Data may reflect bias inherent to the specific compounds studied.

Provenance

Source

S. Lotfi via figshare

Collection Method

QSAR analysis using CORAL software with Monte Carlo optimization and molecular docking.

Freshness

Last updated 2026-05-28 07:47:19; freshness should be verified.