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Open AccessArticle

Baicalein as a Potential Inhibitor against BACE1 and AChE: Mechanistic Comprehension through In Vitro and Computational Approaches

by Jin Han 1,2, Yeongseon Ji 1,2, Kumju Youn 1, GyuTae Lim 3,4, Jinhyuk Lee 3,4, Dong Hyun Kim 5,6 and Mira Jun 1,2,6,*
Department of Food Science and Nutrition, College of Health Sciences, Dong-A University, Busan 49315, Korea
Center for Silver-Targeted Biomaterials, Brain Busan 21 Plus Program, Graduate School, Dong-A University, Busan 49315, Korea
Korean Bioinformation Center, Korea Research Institute of Bioscience and Biotechnology (KRIBB), Daejeon 34141, Korea
Department of Bioinformatics, KRIBB School of Bioscience, Korea University of Sciences and Technology, Daejeon 34113, Korea
Department of Medicinal Biotechnology, College of Health Sciences, Dong-A University, Busan 49315, Korea
Institute of Convergence Bio-Health, Dong-A University, Busan 49315, Korea
Author to whom correspondence should be addressed.
Nutrients 2019, 11(11), 2694;
Received: 14 October 2019 / Revised: 28 October 2019 / Accepted: 4 November 2019 / Published: 7 November 2019
(This article belongs to the Special Issue Benefits of Dietary Phytochemicals)
One of the major neurodegenerative features of Alzheimer’s disease (AD) is the presence of neurotoxic amyloid plaques composed of amyloid beta peptide (Aβ). β-Secretase (BACE1) and acetylcholinesterase (AChE), which promote Aβ fibril formation, have become attractive therapeutic targets for AD. P-glycoprotein (P-gp), the major efflux pump of the blood-brain barrier (BBB), plays a critical role in limiting therapeutic molecules. In pursuit of discovering a natural anti-AD candidate, the bioactivity, physicochemical, drug-likeness, and molecular docking properties of baicalein, a major compound from Scutellaria baicalensis, was investigated. Baicalein exhibited strong BACE1 and AChE inhibitory properties (IC50 23.71 ± 1.91 µM and 45.95 ± 3.44 µM, respectively) and reacted in non-competitive and competitive manners with substrates, respectively. in Silico docking analysis was in full agreement with the in vitro results, demonstrating that the compound exhibited powerful binding interaction with target enzymes. Particularly, three continuous hydroxyl groups on the A ring demonstrated strong H-bond binding properties. It is also noteworthy that baicalein complied with all requirements of Lipinski’s rule of five by its optimal physicochemical properties for both oral bioavailability and blood–brain barrier permeability. Overall, the present study strongly demonstrated the possibility of baicalein having in vivo pharmacological efficacy for specific targets in the prevention and/or treatment of AD. View Full-Text
Keywords: Alzheimer’s disease; Aβ; baicalein; BACE1; docking analysis; Lipinski’s rules Alzheimer’s disease; ; baicalein; BACE1; docking analysis; Lipinski’s rules
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MDPI and ACS Style

Han, J.; Ji, Y.; Youn, K.; Lim, G.; Lee, J.; Kim, D.H.; Jun, M. Baicalein as a Potential Inhibitor against BACE1 and AChE: Mechanistic Comprehension through In Vitro and Computational Approaches. Nutrients 2019, 11, 2694.

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