Supporting data for: Structure-guided Exploration of Repurposed Small Molecule Inhibitors Targeting Cholesteryl Ester Transfer Protein

This record contains the complete computational dataset supporting the study "Structure-guided Exploration of Repurposed Small Molecule Inhibitors Targeting Cholesteryl Ester Transfer Protein" (Nandi & Senapati). Cholesteryl ester transfer protein (CETP) is a clinically validated target for modulating lipoprotein metabolism, but the discovery of safe and effective inhibitors remains challenging. This work applies an integrated drug-repurposing workflow — structure-based virtual screening, molecular dynamics refinement, and biochemical in-vitro validation — to identify structurally distinct CETP inhibitors among approved and investigational drugs. Adapalene and Buclizine were confirmed to inhibit CETP in a concentration-dependent manner. Contents - Curated_deduplicated_6484.tar.gz — final library of 6,484 unique, standardised compounds assembled from FDA-approved drugs, DrugBank (approved and investigational), and ChEMBL (Phase I–IV small molecules), reduced from an initial aggregate of 15,144 entries.- Dataset_26344_pdbqt.tar.gz — 26,344 conformer-expanded, docking-ready ligands in PDBQT format, generated by weighted-rotor search in Open Babel.- Workflow_data.tar.gz — prepared receptor and grid definition, rigid and flexible docking outputs, pose-convergence and torsional-strain data, consensus similarity matrices and k-means clustering assignments, ADME/PAINS filtering results, shortlisted candidate sets, source data for all main and supplementary figures, and raw fluorescence-based CETP activity assay readings.- MD_systems.tar.gz — GROMACS topologies, force-field parameters, run inputs, equilibrated starting structures, 250 ns production trajectories, and analysis outputs (RMSD, RMSF, radius of gyration, hydrogen bonds, MM-PBSA energetics and per-residue decomposition, PCA and free-energy landscapes) for six CETP–ligand complexes: Torcetrapib (reference), Adapalene, Buclizine, Mefloquine, Miricorilant, and Tipranavir.- MANIFEST_full_tree.txt — complete recursive listing of every archive, allowing individual files to be located without extracting multi-gigabyte tarballs.- checksums.sha256 — SHA-256 checksums for integrity verification.- README.md — full documentation of archive structure, software versions, screening thresholds, and simulation parameters. Methods summary Docking used the Torcetrapib-bound CETP crystal structure; protocol validation by redocking reproduced the crystallographic pose (RMSD 1.192 Å). Screening applied a−9.0 kcal/mol affinity cutoff, a pose-convergence requirement, limited receptor flexibility within 5 Å of the binding site, a 5 TEU torsional-strain filter, and consensus clustering into 30 chemotype families. Simulations were run in GROMACS 2021.1 (GROMOS54A7, SPC water, 0.15 M NaCl, 310 K, 1 bar, 250 ns per complex); binding free energies were computed with g_mmpbsa 5.1.2. Analysis and screening code is available at https://github.com/Sudipta-Nandi-IITM/CETP_Drug_Repurposing and archived at 10.5281/zenodo.21850689.