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In Silico Docking and In Vitro Approaches towards BACE1 and Cholinesterases Inhibitory Effect of Citrus Flavanones.
Molecules. 2018 Jun 22; 23(7)M

Authors+Show Affiliations

Department of Food Science and Nutrition, Dong-A University, 37, Nakdong-daero 550 beon-gil, Saha-gu, Busan 49315, Korea. lse2340@naver.com.Department of Food Science and Nutrition, Dong-A University, 37, Nakdong-daero 550 beon-gil, Saha-gu, Busan 49315, Korea. kjyoun@dau.ac.kr.Korean Bioinformation Center, Korea Research Institute of Bioscience and Biotechnology (KRIBB), 125, Gwahak-ro, Yuseong-gu, Daejeon 34141, Korea. gyutae@kribb.re.kr. Department of Bioinformatics, KIRBB School of Bioscience, Korea University of Sciences and Technology, 217 Gajung-ro, Yuseong-gu, Daejeon 34113, Korea. gyutae@kribb.re.kr.Korean Bioinformation Center, Korea Research Institute of Bioscience and Biotechnology (KRIBB), 125, Gwahak-ro, Yuseong-gu, Daejeon 34141, Korea. jinhyuk@kribb.re.kr. Department of Bioinformatics, KIRBB School of Bioscience, Korea University of Sciences and Technology, 217 Gajung-ro, Yuseong-gu, Daejeon 34113, Korea. jinhyuk@kribb.re.kr.Department of Food Science and Nutrition, Dong-A University, 37, Nakdong-daero 550 beon-gil, Saha-gu, Busan 49315, Korea. mjun@dau.ac.kr.

Pub Type(s)

Journal Article

Language

eng

PubMed ID

29932100

Citation

Lee, Seungeun, et al. "In Silico Docking and in Vitro Approaches Towards BACE1 and Cholinesterases Inhibitory Effect of Citrus Flavanones." Molecules (Basel, Switzerland), vol. 23, no. 7, 2018.
Lee S, Youn K, Lim G, et al. In Silico Docking and In Vitro Approaches towards BACE1 and Cholinesterases Inhibitory Effect of Citrus Flavanones. Molecules. 2018;23(7).
Lee, S., Youn, K., Lim, G., Lee, J., & Jun, M. (2018). In Silico Docking and In Vitro Approaches towards BACE1 and Cholinesterases Inhibitory Effect of Citrus Flavanones. Molecules (Basel, Switzerland), 23(7). https://doi.org/10.3390/molecules23071509
Lee S, et al. In Silico Docking and in Vitro Approaches Towards BACE1 and Cholinesterases Inhibitory Effect of Citrus Flavanones. Molecules. 2018 Jun 22;23(7) PubMed PMID: 29932100.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - In Silico Docking and In Vitro Approaches towards BACE1 and Cholinesterases Inhibitory Effect of Citrus Flavanones. AU - Lee,Seungeun, AU - Youn,Kumju, AU - Lim,GyuTae, AU - Lee,Jinhyuk, AU - Jun,Mira, Y1 - 2018/06/22/ PY - 2018/05/27/received PY - 2018/06/19/revised PY - 2018/06/19/accepted PY - 2018/6/23/entrez PY - 2018/6/23/pubmed PY - 2018/10/12/medline KW - Alzheimer’s disease KW - BACE1 KW - cholinesterases KW - citrus flavanones KW - hesperidin KW - in silico docking JF - Molecules (Basel, Switzerland) JO - Molecules VL - 23 IS - 7 N2 - Alzheimer’s disease (AD) is the most prevalent neurodegenerative disease, distinctively characterized by senile plaques, neurofibrillary tangles, and synaptic loss, finally resulting in neuronal death. β-Site amyloid precursor protein (APP) cleaving enzyme 1 (BACE1) and cholinesterases have been identified as therapeutic targets for AD, and the discovery of their inhibitors is of critical importance for developing preventive strategies for AD. To discover natural multi-target compounds possessing BACE1, acetylcholinesterase (AChE), and butyrylcholinesterase (BChE) inhibitory properties, major citrus flavanones including hesperetin, naringenin, and hesperidin were evaluated. In vitro anti-AD activities were performed via BACE1 and cholinesterases inhibition assays, as well as enzyme kinetic predictions. For the design of potential inhibitors of AD-related enzymes, molecular docking analysis was performed. Based on the biological evaluation, hesperidin demonstrated the best inhibitory properties toward BACE1, AChE, and BChE, with IC50 values of 10.02 ± 1.12, 22.80 ± 2.78, and 48.09 ± 0.74 µM, respectively. Kinetic studies revealed that all tested compounds were found to be noncompetitive inhibitors against BACE1 and cholineseterases. In addition, molecular docking studies of these compounds demonstrated negative binding energies for BACE1, AChE, and BChE, indicating high affinity and tight binding capacity for the target enzymes. The present study suggested that the selected citrus flavanones could act together as multiple inhibitors of BACE1, AChE, and BChE, indicating preventive and therapeutic potential against AD. SN - 1420-3049 UR - https://www.unboundmedicine.com/medline/citation/29932100/In_Silico_Docking_and_In_Vitro_Approaches_towards_BACE1_and_Cholinesterases_Inhibitory_Effect_of_Citrus_Flavanones_ L2 - http://www.mdpi.com/resolver?pii=molecules23071509 DB - PRIME DP - Unbound Medicine ER -