Identification of Antidiabetic Metabolites from Paederia foetida L. Twigs by Gas Chromatography-Mass Spectrometry-Based Metabolomics and Molecular Docking Study

Table 4

Molecular interaction results of α-glucosidase enzyme protein with the known inhibitor (acarbose) and the bioactive compounds quantified using GC-MS.

Compounds	Binding energy (kcal/mol)	H-bond Interacting Residues	Other Interacting Residues
n-hexadecanoic acid	-4.04	ARG437	ALA444, ASP141, GLN438, GLU432, GLY374, LEU373, LEU433, LYS352, PRO347, THR445, HIS348, PRO351
cholest-8(14)-en-3-ol, 4,4-dimethyl-, (3β,5α)-	+868.43	-	GLN369, GLU371, GLY370, TYR368, ARG450, LEU45, LEU367, LEU373, LEU446, MET407, PRO408, TRP409, TYR14, TYR41, VAL435, VAL449, PHE21
ɣ-sitosterol	+10.38	PRO347	ALA338, GLN438, GLU432, LEU375, LYS352, PRO351, PRO376, ALA444, ARG437, HIS348, LEU433
stigmast-7-en-3-ol, (3β,5α,24S)-	+32.55	ARG437	ASN443, ASP441, GLN438, GLU432, GLY374, LEU373, LEU375, THR445, ALA444, LEU433, PRO347, PRO351, PRO376, HIS348
stigmasterol	+74.44	ASP441	ALA349, ASN443, GLN438, GLU432, PRO347, THR445, ALA444, ARG437, HIS348, LEU373, LEU375, LEU433, LYS352, PRO351, PRO376
acarbose	+2547.97	ALA444, GLN438, GLU372, GLY374, HIS348, LEU446, LYS352	ALA434, ASN447, GLN439, GLU371, GLU432, THR448, VAL435, LEU355, PRO351, VAL449