Molecular Docking and Quantitative Structure Activity Relationship (QSAR) Studies of Some Newly Synthesized Poly (Azomethine) Esters

Table 2

Binding interactions observed in 1,5-benzothiazepines with AChE.

Material	Binding energy	H-bonding			Metal contact	Arene-	-
		Distance (Å)	Score (%)	Amino acid
PAME	−10.07	—	—	—	—	—
PAMEPr	−7.20	1.79, 1.91	15, 17	Trp137, Ser276	Zn	Lys202, His142, His143, Arg37
PAMEB	−6.48	1.43, 1.17, 2.9, 1.79, 1.91	23, 16	His180, Asp167	—	His142	His142
PAMEF	−7.22	1.8, 2.13, 2.78, 1.91	17, 30, 31, 16, 23	Val25, cys28, asp29, asp267, his180	Zn	Lys202	His180
PAMEH	−9.96	2.13, 2.68, 1.91, 1.79, 2.6	24, 86, 14, 19	Gly306, asp176, asp176, asp267	Zn	—	—
Cocrystallized ligand	−13.82	3.63, 1.74	86, 64, 16, 23, 33	Asp178, His142, Asp267, His180, Tyr206	Zn	—	—