In Silico Insight into Potent of Anthocyanin Regulation of FKBP52 to Prevent Alzheimer’s Disease

Table 6

Comparing amino-acid distance variation from Tyr113 to Glu85 while the protein is in an unbound condition and targets the ligand during docking and MD.

	Docking	0 ns	Stable	20 ns
	113/85	113/85	113/85	113/85
Unbound	13.581	13.581	14.015	14.398
		(0)	(0.43)	(0.817)
506	13.306	11.994	11.799	11.690
		(−1.312)	(−1.507)	(−1.616)
D3G	13.306	11.335	11.725	11.626
		(−1.971)	(−1.581)	(−1.680)
Pt3G	13.306	12.024	11.698	11.522
		(−1.282)	(−1.608)	(−1.784)
C3G	13.306	11.276	10.972	10.945
		(−2.03)	(−2.334)	(−2.361)
M3G	13.306	12.817	10.238	10.041
		(−0.489)	(−3.068)	(−3.265)
P3G	13.306	12.795	11.735	11.891
		(−0.511)	(−1.571)	(−1.415)
Pa3G	13.306	11.626	11.975	11.897
		(−1.68)	(−1.331)	(−1.409)
Anthocyanin average	13.306	11.979	11.391	11.320
		(−1.327)	(−1.915)	(−1.986)