In silico dataset: molecular docking, GNINA rescoring, 100 ns MD, and MM-GBSA/MM-PBSA of hemp bark extract (HBE) cannabinoids against AChE, BuChE, and MAO-B.

Complete computational dataset and analysis code supporting the in silico evaluation of seven Cannabis sativa (hemp bark extract, HBE) cannabinoids (CBDV, Δ9-THC, CBDA, Δ9-THCV, CBD, CBC, CBCA) against acetylcholinesterase (AChE, PDB 4EY7), butyrylcholinesterase (BuChE, PDB 5DYY), and monoamine oxidase-B (MAO-B, PDB 2V5Z). Contents: Prepared docking inputs and AutoDock Vina configurations; Vina docking with GNINA CNN rescoring (5 replicates); 100 ns GROMACS MD analysis (RMSD, RMSF, Rg, hydrogen bonds, contacts, minimum distance) for the prioritized complexes; gmx_MMPBSA MM-GBSA/MM-PBSA binding free energies and per-residue decomposition; ProLIF 2D interaction maps and post-MD 3D poses; publication and supplementary figures with source data; and all analysis scripts.