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

Table 3

Molecular interaction results of α-amylase 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	-2.28	LYS178, TYR174	PRO140, TRP134, SER132, ASP135, LYS172
cholest-8(14)-en-3-ol, 4,4-dimethyl-, (3β,5α)-	-5.10	-	GLU171, ARG176, ASP173, TYR131, ASP135, SER132, LYS172, TRP134, TYR174
ɣ-sitosterol	-5.28	ASP173	ASP135, GLU171, SER132, TYR131, LYS172, PRO130, TRP134, TYR174
stigmast-7-en-3-ol, (3β,5α,24S)-	-4.98	-	ASP135, ASP173, SER132, TYR131, LYS172, PRO134, TRP134, TYR174
stigmasterol	-5.35	-	ASP135, ASP173, GLU171, PRO130, SER132, TYR131, LYS172, TRP134, TYR174
acarbose	+1.31	ASP135, LYS172, ARG176	TRP134, SER132, TYR174, ASP173, GLU171