In Vitro and In Silico Evaluation for the Inhibitory Action of O. basilicum Methanol Extract on α-Glucosidase and α-Amylase

Table 3

Binding free energies, inhibition constants, and the RMSD values calculated by AutoDock for ligand binding to α-amylase.

OB phytochemical	AutoDock binding free energy (kcal/mol)	AutoDock inhibition constant (Ki)	RMSD for the ligand from the reference structure (Å)
2-Hydroxymethyl-6-3,4,5-trihydroxy-2-hydroxymethyl	−3.26	4.09 mM	45.065
3,3-Dihydroxyacrylic acid	−3.99	1.20 mM	56.124
4,7-Dimethoxyindan-1-one	−5.77	59.10 μM	44.384
Alpha-hydroxyhydrocaffeic acid	−4.67	379.57 μM	64.753
Alpha-linolenic acid	−4.03	1.11 mM	50.314
Arabinitol	−2.05	31.56 mM	41.922
Beta-D-galactofuranose	−3.52	2.61 mM	48.439
Beta-D-glucopyranoside,5-methyl-2-1-methylethyl-phenyl	−4.02	1.14 mM	44.414
Beta-D-ribofuranose	−3.35	3.48 mM	44.547
Beta-sitosterol	−8.38	719.79 nm	48.783
Caffeic acid	−5.25	140.92 μM	68.360
Cyanuric acid	−4.79	310.58 μM	81.408
D-Xylopyranose	−3.48	2.83 mM	45.736
D-Xylose	−2.48	15.29 mM	70.312
E-but-2-ene-1-4-diol	−4.30	708.76 μM	39.448
E-Isoeugenol	−4.64	397.34 μM	48.923
Glucopyranose	−3.80	1.65 mM	46.170
Hydroquinone	−4.13	933.22 μM	44.919
Inositol	−3.78	1.68 mM	90.688
Linalool	−4.13	933.83 μM	53.531
Linoleic acid	−3.75	1.77 mM	79.184
Mannitol	−2.41	17.08 mM	44.479
Palmitic acid	−4.02	1.13 mM	57.625
Pentane-1,2,5-triol	−2.99	6.45 mM	36.675
Pyroglutamic acid	−4.85	276.50 μM	58.241
Talose	−2.43	16.69 mM	64.498
Uvasol	−4.39	603.30 μM	45.065
Glycerol	−1.35	102.76 mM	—
L-Valine	−2.47	15.48 mM	—
Succinate	−4.00	1.16 mM	—
Threitol	−0.80	259.66 mM	—
Urea	−2.68	10.78 mM	—