α-Amylase Inhibitory Activity of Catunaregam spinosa (Thunb.) Tirveng.: In Vitro and In Silico Studies

Table 3

Docking score results for porcine pancreatic amylase (PDB ID: 1OSE) receptor and selected ligands.

S.N.	Ligand	Docking score (kcal/mol)	Binding features (H-bond length in Å) with active site residue
1.	Acarbose	-8.0	ASP-300 (2.40 Å), HIS-305 (2.73 Å), ASP-197 (2.70 Å), GLN-63 (2.07 Å)
2.	Balanophonin	-8.3	ARG-195 (2.73 Å), ASP-300 (2.48 Å), TRI-59 (2.27 Å), GLN-63 (2.27 Å)
3.	Catunaregin	-8.1	ASP-300 (2.51 Å, 4.11 Å), HIS-299 (2.47 Å), ARG-195 (2.56 Å)
4.	β-Sitosterol	-8.9	ASP-300 (2.45 Å), GLU-233 (2.62 Å)
5.	Medioresinol	-8.5	HIS-201 (2.94 Å), TYR-151 (2.88 Å), HIS-305 (2.29 Å), GLN-63 (2.47 Å)
6.	Morindolide	-6.0	GLU-233 (2.45 Å), ASP-300 (2.71 Å)
7.	Scopoletin	-6.3	ASP-300 (2.27 Å), HIS-305 (2.73 Å)