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Open AccessArticle

Discovery of Sulforaphane as a Potent BACE1 Inhibitor Based on Kinetics and Computational Studies

1
Department of Food Science and Nutrition, College of Health Sciences, Dong-A University, Busan 49315, Korea
2
Center for Silver-Targeted Biomaterials, Brain Busan 21 Plus Program, Graduate School Dong-A University, Busan 49315, Korea
3
Graduate Korean Bioinformation Center, Korea Research Institute of Bioscience and Biotechnology (KRIBB), Daejeon 34141, Korea
4
Department of Bioinformatics, KRIBB School of Bioscience, Korea University of Sciences and Technology, Daejeon 34113, Korea
5
Center for Excellence in Post-Harvest Technologies, North Carolina Agricultural and Technical State University, 500 Laureate Way, Kannapolis, NC 28081, USA
6
Department of Food Science, Rutgers University, New Brunswick, NJ 08901, USA
*
Author to whom correspondence should be addressed.
These authors contributed equally to this work.
Nutrients 2020, 12(10), 3026; https://doi.org/10.3390/nu12103026
Received: 19 August 2020 / Revised: 22 September 2020 / Accepted: 30 September 2020 / Published: 2 October 2020
BACE1 is the rate-limiting enzyme involved in the production and deposition of β-amyloid (Aβ). Since neurotoxic Aβ plays a critical role in Alzheimer’s disease (AD) pathogenesis, BACE1 has emerged as a key target for preventing AD. In the present study, the potential of sulforaphane, an isothiocyanate found in cruciferous vegetables, as a BACE1 inhibitor has been investigated. Sulforaphane exhibited six times more potent activity against BACE1 compared to well-known positive controls including resveratrol and quercetin. Sulforaphane presented selective and non-competitive BACE1 inhibitory activity with low off-target inhibition of BACE2 and other aspartic and serine proteases. In addition, sulforaphane presented negative binding energy, suggesting that the compound had a high affinity for BACE1. It interacted with locations other than the active binding sites of BACE1 through van der Waals forces. Overall, sulforaphane appeared to be a promising candidate with potent and selective BACE1 inhibitory properties that play an important role in AD prevention. View Full-Text
Keywords: Alzheimer’s disease (AD); BACE1; in silico docking; sulforaphane Alzheimer’s disease (AD); BACE1; in silico docking; sulforaphane
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MDPI and ACS Style

Youn, K.; Yoon, J.-H.; Lee, N.; Lim, G.; Lee, J.; Sang, S.; Ho, C.-T.; Jun, M. Discovery of Sulforaphane as a Potent BACE1 Inhibitor Based on Kinetics and Computational Studies. Nutrients 2020, 12, 3026. https://doi.org/10.3390/nu12103026

AMA Style

Youn K, Yoon J-H, Lee N, Lim G, Lee J, Sang S, Ho C-T, Jun M. Discovery of Sulforaphane as a Potent BACE1 Inhibitor Based on Kinetics and Computational Studies. Nutrients. 2020; 12(10):3026. https://doi.org/10.3390/nu12103026

Chicago/Turabian Style

Youn, Kumju; Yoon, Jeong-Hyun; Lee, Nayoung; Lim, Gyutae; Lee, Jinhyuk; Sang, Shengmin; Ho, Chi-Tang; Jun, Mira. 2020. "Discovery of Sulforaphane as a Potent BACE1 Inhibitor Based on Kinetics and Computational Studies" Nutrients 12, no. 10: 3026. https://doi.org/10.3390/nu12103026

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