Ligand-Based and Structure-Based Investigation for Alzheimer’s Disease from Traditional Chinese Medicine

Table 2

Protein-ligand interactions recorded during docking.

	Tyr57	Asp68	Arg73	Phe77	Glu85	Val86	Trp90	Tyr113	Lys121	Phe130	Total^a
Tacrolimus	—	—	Hb	Hb	Hb	—	—	H	—	—	4
Daphnetoxin	—	Hb	Pi	Hb	—	—	—	H	Hb	—	5
20-O-(2′E,4′E-Decadienoyl)ingenol	—	Hb	Hb	Hb	—	Hb	Hb	H	H	—	7
Lythrancine II	H	H	H	Pi/Hb	—	—	—	H	—	Hb	7
Interaction percentage^b	25%	75%	100%	100%	25%	25%	25%	100%	50%	25%

aSum of FKBP52 residues interacting with the specified ligand.
^bPercentage of ligands which interacts with the specified residue.
Hb: hydrophobic interaction.
H: hydrogen bond.
Pi: 𝜋-𝜋 interaction.