Research Article
BACE1 Inhibition Utilizing Organic Compounds Holds Promise as a Potential Treatment for Alzheimer’s and Parkinson’s Diseases
Table 1
The binding energy and Ki values between the BACE1 active site and 18 herbal isolates and eight positive control drugs were estimated in this study.
| PubChem ID | Ligand name | Binding energy (kcal/mol) | Ki |
| A. Flavonoids | 25201019 | Ponciretin | 8.78 | 366.56 nM | 5281607 | Chrysin | 8.01 | 1.34 μM | 629440 | Hemileiocarpin | 7.97 | 1.43 μM | 638278 | Isoliquiritigenin | 7.66 | 2.42 μM | 124052 | Glabridin | 7.55 | 2.93 μM | 5318998 | Licochalcone A | 7.04 | 6.94 μM | 10680 | Flavone | 6.85 | 9.49 μM | 5280378 | Formononetin | 6.55 | 15.77 μM | B. Anthraquinones | 2950 | Danthron | 8.30 | 824.47 nM | 10208 | Chrysophanol | 8.21 | 965.54 nM | 6293 | Alizarin | 7.64 | 2.49 μM | 124062 | Rubiadin | 6.13 | 31.99 μM | C. Cinnamic acid derivatives | 5372945 | N-p-Coumaroyltyramine | 8.51 | 573.79 nM | 5281787 | Caffeic acid phenethyl ester | 7.86 | 1.74 μM | 637540 | o-Coumaric acid | 6.38 | 20.89 μM | 445858 | Ferulic acid | 6.03 | 37.96 μM | 637542 | p-Coumaric acid | 5.97 | 41.75 μM | 444539 | Cinnamic acid | 5.74 | 62.34 μM |
| Drugbank ID | Ligand name | Binding energy (kcal/mol) | Ki |
| D. Control positive compounds | DB07206 | 6-[2-(1H-INDOL-6-YL)ETHYL]PYRIDIN-2-AMINE | 10.64 | 15.91 nM | DB07734 | N-(1-benzylpiperidin-4-yl)-4-sulfanylbutanamide | 8.8 | 354.01 nM | DB07345 | 4-(2-aminoethyl)-2-cyclohexylphenol | 8.66 | 452.53 nM | DB07303 | N ∼ 3∼−[3-(5-METHOXYPYRIDIN-3-YL)BENZYL]PYRIDINE-2,3-DIAMINE | 8.53 | 554.33 nM | DB07874 | (6S)-2-amino-6-(3′-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one | 7.94 | 1.52 μM | DB07573 | (2S)-1-(2,5-dimethylphenoxy)-3-morpholin-4-ylpropan-2-ol | 7.16 | 5.68 μM | DB07110 | 4-(4-FLUOROBENZYL)PIPERIDINE | 7.1 | 6.28 μM | DB07346 | 4-(2-aminoethyl)-2-ethylphenol | 6.98 | 7.60 μM |
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Ki, inhibition constant; BACE1, β-site amyloid precursor protein cleaving enzyme 1.
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