Data for: Computational Evaluation of Fig and Olive Bioactive Compounds as COX-2 Inhibitors — Molecular Dynamics and MM-GBSA Analysis

Complete computational dataset supporting two companion papers on COX-2 inhibition by olive and fig bioactive compounds. Contains: GROMACS topology files, MDP parameters, MM-GBSA input/output files (igb=2 + igb=5 validation), per-residue decomposition data (FINAL_RESULTS_DECOMP.dat, ENERGIES_DECOMP.csv), AutoDock Vina docking poses, AlphaFold2 validation files, analysis scripts, and publication figures. Compounds: Oleocanthal, Ligstroside D2, Celecoxib (Paper 1 — Olive); Luteolin, Quercetin, Bergapten, Psoralen, Elenolic acid, Hydroxytyrosol, Oleuropein, Rutin (Paper 2 — Fig). Full MD trajectories (~80 GB) available on request.