Table 1.

Docking results of in silico screening for the compounds based on their XP Gscores against pancreatic alpha-amylase receptor (PDB ID: 4GQR), MMGBSA, and in vitro AAI assay.

	Docking Scores				MMGBSA		AAI
Compound	Docking Score (kcal/mol)	XP Gscore (kcal/mol)	Glide Gscore (kcal/mol)	Glide Emodel (kcal/mol)	Prime Energy (kcal/mol)	dG Bind	IC50 μM
Acarbose	−14.668	−15.22	−15.22	−79.824	−20,790.9	−33.97	7.1
2	−13.882	−13.889	−13.889	−87.396	−21,006.9	−51.04	7.8
1	−12.171	−13.868	−13.868	−97.793	−21,071.5	−17.09	10.1
5	−13.039	−13.039	−13.039	−85.651	−21,027.7	−48.4	8.1
3	−12.32	−12.362	−12.362	−89.862	−21,074.6	−54.74	8.9
4	−12.262	−12.305	−12.305	−91.452	−21,096.1	−64.34	9.2
6	−12.22	−12.22	−12.22	−88.197	−21,043.3	−55.43	9.7
Myricetin (MYC)	−11.723	−11.77	−11.77	−65.617	−21,172.2	−43.5	−
7	−11.277	−11.323	−11.323	−74.269	−20,984	−38.32	10.8
8	−9.013	−10.771	−10.771	−59.642	−21,093.4	−19.84	13.6
10	−8.163	−9.874	−9.874	−50.031	−21,155.8	−7.33	26.9
9	−9.445	−9.445	−9.445	−73.229	−21,043.5	−36.31	12.7
12	−8.69	−8.727	−8.727	−65.035	−21,020.6	−42.06	14.9
11	−8.351	−8.392	−8.392	−56.918	−21,115.6	−33.39	21.7