Identification of ovalbumin‐derived peptides as multi‐target inhibitors of AChE, BChE, and BACE1

Abstract

BACKGROUND Alzheimer's disease (AD) is a kind of progressive neurodegenerative disease that affects the elderly. There is no ideal treatment for AD. Thus, the purpose of this study is to identify anti‐AD peptides from ovalbumin. RESULTS The potential tripeptides IEK, LYR, and CIK were selected for molecular docking. The ‘‐CDOCKER_Energy’ values of the best docking positions of the tripeptide IEK, LYR, and CIK interacting with acetylcholinesterase (AChE) were 93.8119, 86.9556 and 73.6370 kcal mol−1, respectively. The ‘‐CDOCKER_Energy’ values for interaction with butyrylcholinesterase (BChE) were 96.6386, 80.8392, and 87.4341 kcal mol−1, respectively. Most importantly, the ‘‐CDOCKER_Energy’ values for interaction with β‐site amyloid precursor protein cleavage enzyme1 (BACE1) were 85.5903, 71.3342, and 68.4290 kcal mol−1, respectively. Overall, in vitro assay results demonstrated that the peptide CIK exhibited impressive inhibitory activities against AChE, BChE, and BACE1, with half maximal inhibitory concentration (IC50) values of 6.76, 7.72, and 34.48 μmol L−1, respectively. In particular, CIK can be joined with some peripheral anion sites (PAS) and catalytic sites on AChE, BChE, and BACE1. CONCLUSION Tripeptide CIK can effectively inhibit the activities of AChE, BChE, and BACE1. Tripeptide CIK therefore has the potential to treat AD effectively. © 2020 Society of Chemical Industry

Identification of lactoferrin-derived peptides as potential inhibitors against the main protease of SARS-CoV-2

“…In molecular docking, the higher the ‘-C DOCKER interaction energy’ value, the more favorable the binding ( Yu et al, 2020 , Yu et al, 2020 ). Table 3 shows the binding energies obtained from the molecular docking of peptides with SARS-CoV-2 M pro .…”

Identification of tuna protein-derived peptides as potent SARS-CoV-2 inhibitors via molecular docking and molecular dynamic simulation

“…Pepsin (EC 3.4.23.1), Trypsin (EC 3.4.21.4), and Chymotrypsin (EC 3.4.21.1) are three typical enzymes in the gastrointestinal tract, which were chosen for proteolysis in the present study ( Yu, Dong, et al, 2020 ). The amino acid sequence of tuna skeletal myosin heavy chain (Accession of NCBI: BAA12730.1) was chosen from the National Center for Biotechnology Information (NCBI) database (https://www.ncbi.nlm.nih.gov/).…”

“…( Nongonierma, Mooney, Shields, & Fitzgerald, 2013 ). Many studies have confirmed the reliability of in silico screening methods, which can be regarded as valid alternatives to classic methods ( Fu et al, 2016 , Yu et al, 2020 , Yu et al, 2020 , Zhao et al, 2019 ).…”

From Small Peptides to Large Proteins against Alzheimer’sDisease

“…The cholinergic hypothesis considers that the level of acetylcholine in the brain of AD patients is fairly low. This can happen because of the degradation produced by two cholinesterases: the first one is the true cholinesterase, AChE, and the other one is a pseudocholinesterase, BChE [ 98 ]. The AChE inhibitors are currently the most prescribed drug class for the treatment of AD [ 99 , 100 ].…”

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