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Article

Biological Evaluation and Docking Analysis of Potent BACE1 Inhibitors from Boesenbergia rotunda

by 1 and 1,2,3,*
1
Department of Food Science and Nutrition, College of Health Sciences, Dong-A University, 37, Nakdong-daero 550 beon-gil, Saha-gu, Busan 49315, Korea
2
Center for Silver-Targeted Biomaterials, Brain Busan 21 Plus Program, Graduate School, Dong-A University, Nakdong-daero 550 beon-gil, Saha-gu, Busan 49315, Korea
3
Institute of Convergence Bio-Health, Dong-A University, Busan 49315, Korea
*
Author to whom correspondence should be addressed.
Received: 27 February 2019 / Revised: 13 March 2019 / Accepted: 13 March 2019 / Published: 19 March 2019
(This article belongs to the Special Issue Phytochemicals in Health and Disease)
Alzheimer’s disease (AD) is an irreversible neurodegenerative disorder characterized by progressive impairment of cognitive functions. Beta-site amyloid precursor protein cleaving enzyme1 (BACE1) is essential for the formation of β-amyloid peptide (Aβ), a major constituent of amyloid plaques that represent a neuropathological hallmark of this disorder. To find alternative therapies for AD sourced from natural products, the present study focused on three flavonoids from Boesenbergia rotunda, namely, cardamonin, pinocembrin, and pinostrobin. Biological evaluation showed that cardamonin presented the strongest BACE1 inhibition, with an The half maximal inhibitory concentration (IC50) value of 4.35 ± 0.38 µM, followed by pinocembrin and pinostrobin with 27.01 ± 2.12 and 28.44 ± 1.96 µM, respectively. Kinetic studies indicated that the inhibitory constants (Ki) for cardamonin, pinocembrin, and pinostrobin against BACE1 were 5.1, 29.3, and 30.9 µM, respectively. Molecular docking studies showed that the tested compounds did not bind to the BACE1 active site, consistent with the biological results, illustrating non-competitive inhibitory activity for all three compounds. In addition, the lowest binding energy of the most proposed complexes of cardamonin, pinocembrin, and pinostrobin with BACE1 were −9.5, −7.9, and −7.6 kcal/mol, respectively. Overall, we provide the first evidence that these flavonoids from B. rotunda may be considered as promising AD preventative agents through inhibition of Aβ formation. View Full-Text
Keywords: Alzheimer’s disease; Aβ; BACE1; in silico docking; Boesenbergia rotunda Alzheimer’s disease; ; BACE1; in silico docking; Boesenbergia rotunda
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MDPI and ACS Style

Youn, K.; Jun, M. Biological Evaluation and Docking Analysis of Potent BACE1 Inhibitors from Boesenbergia rotunda. Nutrients 2019, 11, 662. https://0-doi-org.brum.beds.ac.uk/10.3390/nu11030662

AMA Style

Youn K, Jun M. Biological Evaluation and Docking Analysis of Potent BACE1 Inhibitors from Boesenbergia rotunda. Nutrients. 2019; 11(3):662. https://0-doi-org.brum.beds.ac.uk/10.3390/nu11030662

Chicago/Turabian Style

Youn, Kumju, and Mira Jun. 2019. "Biological Evaluation and Docking Analysis of Potent BACE1 Inhibitors from Boesenbergia rotunda" Nutrients 11, no. 3: 662. https://0-doi-org.brum.beds.ac.uk/10.3390/nu11030662

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