Alpha-Glucosidase Inhibition, Antioxidant Activities, and Molecular Docking Study of Krom Luang Chumphon Khet Udomsak, a Thai Traditional Remedy

Table 7

The binding energy and amino acid residues of the α-glucosidase enzyme.

Compound	Binding energy (kcal/mol)	H-bond interaction		Hydrophobic interaction
		Number of interaction	Amino acid residues	Number of interaction	Amino acid residues
α-D-glucopyranose (co-crystallized ligand)	−5.7	4	GLU277^a, GLN279, ARG442	—	—
Acarbose (standard drug)	−8.4	13	LYS156, TYR158, SER241, ASP242^a, GLU277, GLN279, HIS280, ARG315, HIS351, ASP352^a, ARG442	—	—
Pyranone	−5.3	1	ASP352	—	—
Malic acid	−5.4	3	ASP215, GLU277, ARG442	1	TYR72
Pyrogallic acid	−5.9	7	ARG213^a, HIS351, ASP352^a, ARG442^a	2	PHE178, VAL216
Palmitic acid	−6.1	1	ARG446	8	TYR72, TYR158, PHE159, PHE178^a, VAL216, PHE303, ASP352
Ethyl palmitate	−5.3	—	—	9	TYR158^b, PHE159, VAL216, PHE303^a, ARG315, ASP352
Linoleic acid	−6.5	2	ASP215, ARG446	8	TYR72, TYR158, PHE178, VAL216, PHE303^a, ARG315, ASP352
Linolenic acid	−6.8	3	ARG213, ASP352, ARG446	8	TYR72, TYR158, PHE159, VAL216, PHE303^a, ASP352, ARG442
Stearic acid	−6.5	2	ASP352, ARG446	8	TYR72, LYS156, TYR158^b, PHE159, PHE178, ARG315
Ethyl oleate	−6.0	1	ARG315	8	TYR72, PHE159, PHE178, VAL216, PHE303^a, ARG315, ASP352
Oleamide	−6.1	3	SER241, ASP242^a	7	LYS156, TYR158, PHE159, PHE303, PHE314^a, ARG315
Campesterin	−8.9	1	GLU277	5	TYR158^a, PHE159, PHE303, ARG315

^aTwo interaction with amino acid residues. ^bThree interaction with amino acid residues.