FIG 8.
Molecular docking simulation of J8 with PrP121–231 (PDB ID 1AG2). The carbon atoms in the main residues of the PrPC hot-spot regions are colored in green, and the carbon atoms in J8 are colored in cyan. Hydrogen bonds are represented as yellow dashed lines. Hydrogen bonds were formed between the J8 2-methoxy group and the His187 side chain (3.1 Å) and between the J8 carbonyl group and both the Asn159 main chain (2.7 Å) and the Gln160 main chain (2.7 Å). The binding energy was −7.35 kcal/mol.