Reproducibility Data for Redocking-Validated Dual-Target Prioritization of Andrographis paniculata Diterpenoids at Human HMG-CoA Reductase and NPC1L1

This dataset provides the computational reproducibility materials supporting the manuscript “Redocking-Validated Dual-Target Prioritization of Andrographis paniculata Diterpenoids at Human HMG-CoA Reductase and NPC1L1.” The archive contains target-specific docking configurations and logs, seed-specific AutoDock Vina outputs, representative ligand poses, native-ligand redocking information, cross-seed heavy-atom RMSD analyses, protein-ligand interaction materials, ADMET screening outputs, derived data tables, supplementary figures, metadata, and integrity checksums. Six major Andrographis paniculata diterpenoids were evaluated against human HMG-CoA reductase (HMGCR; PDB 1HWK) and Niemann-Pick C1-like 1 (NPC1L1; PDB 7DFZ). Atorvastatin-HMGCR and ezetimibe-NPC1L1 redocking were used as target-specific validation controls. Production docking employed three fixed random seeds for each ligand-target combination, followed by pose-convergence and developability analyses. The dataset is provided to support transparency, reproducibility, independent reanalysis, and peer review. Computational predictions should not be interpreted as experimental evidence of pharmacological efficacy or toxicity.