Research Article
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 | — |
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