Research Article

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 controlBinding energy (kcal/mol)H-bond interacting residuesOther interacting residues

α-D-glucose (control ligand)−6.02ARG442, ASH69, HIE112, ASH215, GLH 277, ARG213, ASP352, HIE351TYR72
Quercetin (positive control)−8.24LYS156, ASN415, GLU411, THR310, LEU313, PRO312ARG315, PHE314
Stearic acid−3.80CYS342LYS16, AGR263
Myo-inositol−5.68PRO456, ARG467, LYS406TYR470
Palmitic acid−3.59HID295, ASN259
β-Sitosterol−9.55LEU313, LYS125PHE159, VAL216, PHE178, TYR72, TYR158, HIE315, ARG315, PHE303