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

Ki, inhibition constant; BACE1, β-site amyloid precursor protein cleaving enzyme 1.