Gas Chromatography-Mass Spectrometry Coupled with Multivariate Statistical Analysis to Identify the Alpha Glucosidase Inhibitors from Flesh of Salacca zalacca Fruits and Their Molecular Docking Studies

Table 3

Molecular interaction results of α-glucosidase enzyme protein with tentative compounds identified using GC-MS-based metabolomics.

Compound control	Binding energy (kcal/mol)	H-bond interacting residues	Other interacting residues
α-D-glucose (control ligand)	−6.02	ARG442, ASH69, HIE112, ASH215, GLH 277, ARG213, ASP352, HIE351	TYR72
Quercetin (positive control)	−8.24	LYS156, ASN415, GLU411, THR310, LEU313, PRO312	ARG315, PHE314
Stearic acid	−3.80	CYS342	LYS16, AGR263
Myo-inositol	−5.68	PRO456, ARG467, LYS406	TYR470
Palmitic acid	−3.59	HID295, ASN259	—
β-Sitosterol	−9.55	LEU313, LYS125	PHE159, VAL216, PHE178, TYR72, TYR158, HIE315, ARG315, PHE303