Molecular Dynamics Simulation Data for Argemone Mexicana Anticancer Compounds

Molecular dynamics simulation data analyzes anticancer compounds from Argemone mexicana against cMET and VEGFR2 targets. The dataset includes 200-nanosecond MD simulations, GCMS spectra, docking scores, and SWISSADME profiles for selected compounds. It was authored by Maryam jameela and last updated in March 2026.

Use Cases

• Analyze 200-nanosecond MD simulation trajectories to assess binding stability of compounds against cMET and VEGFR2 targets.
• Use docking scores to rank and compare ligand affinity for the dual molecular targets.
• Apply SWISSADME data to evaluate pharmacokinetic properties of selected anticancer compounds.
• Correlate GCMS spectral data with compound structures identified in the analysis.

Strengths

• Includes 200-nanosecond molecular dynamics simulations for stability analysis.
• Provides multiple data types: MD trajectories, docking scores, GCMS spectra, and ADME profiles.
• Dataset is 143.9 MB in size, containing structured files like PDBQT and XLSX.

Limitations

• Sample data and column structure are unavailable, complicating initial data exploration.
• The dataset is specialized for computational biology, requiring domain expertise to utilize effectively.

Provenance

Source

figshare

Collection Method

Computational analysis including MD simulation, molecular docking, GCMS, and SWISSADME profiling.

Time Range

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Freshness

Last updated March 2026.

Geography

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