Dataset for the Publication: Enhanced Polarity of Sulfonamide Metformin Derivatives Increases Cellular Uptake and Apoptosis-Inducing Effects in Human Breast Cancer Cells

Desmond MD simulation-related data (including trajectories) for publication:

Enhanced Polarity of Sulfonamide Metformin Derivatives Increases Cellular Uptake and Apoptosis-Inducing Effects in Human Breast Cancer Cells

• The zip files oct1.zip and oct3.zip contain the raw trajectory data of OCT1 and OCT3 with all tested ligand complexes and apo simulations (-out.cms, _trj)
• The image files (.png) contain the trajectory analysis plots for:
  • Protein Root Mean Square Deviations (P-RMSD), calculated based on the alpha carbons relative to the protein-ligand complexes.
  • Ligand Root Mean Square Deviations (L-RMSD), calculated based on the ligand heavy atoms relative to the protein-ligand complexes.
  • Normalized Interaction Frequencies for individual residues with the bound ligands, as fractions of the simulation time. Frequencies were calculated by merging the stable replicas from the five simulated trajectories and filtering out frequencies under 0.3.