Targeting GSTT1 with a seaweed meroterpenoid: docking, ADMET and molecular dynamics of human GST T1-1 (PDB 2C3N) - Data and Analysis Package

Data and analysis files supporting the manuscript "Targeting GSTT1 to disrupt pancreatic cancer stemness: an integrated docking, ADMET and molecular dynamics study of a seaweed meroterpenoid candidate inhibitor" (submitted). 116 Sargassum-derived secondary metabolites from PubChem were docked with AutoDock Vina into chain A of the apo crystal structure of human glutathione S-transferase T1-1 (PDB 2C3N; grid centre 28.070, 43.140, -5.339 Å; 30 × 30 × 30 Å; exhaustiveness 8), with silymarin (PubChem CID 5213) as reference ligand. Seven metabolites scored better than the reference (-8.4 to -7.3 vs -7.2 kcal/mol) and were profiled in silico for physicochemical properties, ADME and toxicity. The lead, PubChem CID 171119738 (C27H34O6), and the reference were each simulated for 100 ns in complex with the protein (GROMACS; AMBER99SB-ILDN; GAFF2/AM1-BCC via ACPYPE; TIP3P; 0.15 M NaCl; 300 K, 1 bar; V-rescale and C-rescale coupling). Contents 01 - protein structures (2C3N as downloaded, cleaned chain A, MD input) 02 - reference and lead ligand structures; list of all 116 library compounds with InChIKey and source species 03 - prepared receptor (PDBQT), Vina parameters, best Vina score for all 117 ligands 04 - docked protein-ligand complexes (116 library compounds + reference) 05 - ADMET profiles of the 7 prioritised ligands and the reference 06 - reference-complex MD: topology, ligand parameters, .mdp, structures, .tpr, .edr, logs, PBS scripts, analysis 07 - lead-complex MD: analysis outputs 08 - analysis working folder and methodology notes 09 - 3D protein-ligand interaction figures and PyMOL rendering script 10 - all figures (600 dpi PNG) and tables (CSV/XLSX) of the manuscript and its supplementary material Processed 100 ns trajectory (.xtc) of the reference complex Note: for the lead complex this version contains the analysis outputs (RMSD, RMSF, radius of gyration, SASA, hydrogen bonds) and structures; its run directory and trajectory are not included. See README.md for details and MANIFEST.csv / SHA256SUMS.txt for file-level checksums.