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

Table 2

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

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	−3.37	3.36 mM	11.463
3,3-Dihydroxyacrylic acid	−3.33	3.61 mM	15.571
4,7-Dimethoxyindan-1-one	−5.79	56.88 μM	8.094
Alpha-hydroxyhydrocaffeic acid	−4.29	721.41 μM	7.700
Alpha-linolenic acid	−4.74	337.32 μM	9.710
Arabinitol	−1.35	102.52 mM	49.393
Beta-D-galactofuranose	−4.19	853.24 μM	6.313
Beta-D-glucopyranoside,5-methyl-2-1-methylethyl-phenyl	−5.54	86.74 μM	12.272
Beta-D-ribofuranose	−3.64	2.16 mM	26.731
Beta-sitosterol	−7.93	1.53 μM	30.109
Caffeic acid	−5.45	100.99 μM	10.935
Cyanuric acid	−4.66	382.74 μM	14.773
D-Xylopyranose	−3.88	1.42 mM	28.285
D-Xylose	−2.26	22.04 mM	23.337
E-but-2-ene-1-4-diol	−3.79	1.67 mM	9.428
E-Isoeugenol	−6.35	22.33 μM	10.075
Glucopyranose	−2.97	6.70 mM	6.426
Hydroquinone	−4.55	461.18 μM	8.566
Inositol	−4.48	520.07 μM	38.863
Linalool	−5.60	78.91 μM	48.561
Linoleic acid	−3.46	2.91 mM	17.302
Mannitol	−3.26	4.05 mM	9.698
Palmitic acid	−3.91	1.35 mM	59.142
Pentane-1,2,5-triol	−3.23	4.26 mM	49.447
Pyroglutamic acid	−4.81	298.88 μM	16.630
Talose	−2.91	7.34 mM	6.730
Uvasol	−5.35	118.93 μM	45.174
Glycerol	−1.11	152.58 mM	—
L-Valine	−2.93	7.10 mM	—
Succinate	−3.77	1.71 mM	—
Threitol	−1.58	69.02 mM	—
Urea	−2.96	6.82 mM	—