Virtual Screening and Biological Evaluation of Piperazine Derivatives as Human Acetylcholinesterase Inhibitors

Table 1

Details of molecular interactions in the binding site and PAS sites of docked complexes.

Ligands	PAS site				Catalytic site
	Residue	No. of H bonds	No. of hydrophobic interactions	Site of H bond	Residues	No. of H bonds	No. of hydrophobic interactions	Site of H bond
K	PHE 295 TYR 124	2	7	𝛼N*-O3^+; OH*-N2^+	TYR 337 ARG 296	2	6	OH*-O2^+; C=O*-N2^+
S1	TYR 337	1	10	OH*-O2^+	HIS 447; TYR 337	2	12	Nε2*-O1^+; OH*-O3^+
S3	SER 293; TYR 337	2	9	OG*-O5^+; OH*-O2^+	HIS 447; TYR 337; SER 125	3	9	N𝜀2*-O1^+; OH*-O3^+; OG*-O5^+
S4	—	0	10	—	—	0	13	—
S7	—	0	10	—	ARG 296	1	10	𝛼N*-CL2^+

∗Atom from amino acid residues, ⁺atom from ligand.