Fig. 8: Molecular docking interactions between BBB permeant candidate drugs and target proteins.

A Amodiaquine and CTSB. B Methadone hydrochloride and ARSA. C Alprazolam and CTSB. D Felodipine and CTSB. Left: protein-ligand complex; center: close-up of binding site; right: 2D interaction map highlighting key residues and binding types.