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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
AcetylcholinesteraseAmyloid Precursor Protein SecretasesAspartic Acid EndopeptidasesBinding SitesButyrylcholinesteraseCholinesterase InhibitorsCitrusEnzyme AssaysFlavanonesGPI-Linked ProteinsHesperidinHumansKineticsMolecular Docking SimulationNeuroprotective AgentsNootropic AgentsProtein BindingProtein Conformation, alpha-HelicalProtein Conformation, beta-StrandProtein Interaction Domains and MotifsThermodynamics
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.
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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 -