Identification and molecular docking study of fish roe-derived peptides as potent BACE 1, AChE, and BChE inhibitors

Yu, Zhipeng; Ji, Huizhuo; Shen, Juntong; Kan, Ruotong; Zhao, Wenzhu; Lǐ, Jiànróng; Ding, Long; Liu, Jingbo

doi:10.1039/d0fo00971g

Cited by 47 publications

(31 citation statements)

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“…Thus, unknown tri‐ and tetra‐peptides were selected for research. Moreover, bioactive peptides could be released by enzymatic hydrolysis and exhibited various regulatory effects such as antihypertensive, 13 antioxidative, 14 immune defense, 15 anti‐Alzheimer's disease, 16 and opioid effects 17 . Meanwhile, bioactive peptides with high XO inhibitory activity have also attracted much attention in recent years, in studies of the hydrolysates of shark cartilage protein, 12 walnut protein, 18 tuna protein, 19 and bonito protein 20 .…”

Section: Introductionmentioning

confidence: 99%

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Xanthine oxidase inhibitory peptides derived from tuna protein: virtual screening, inhibitory activity, and molecular mechanisms

Kan

et al. 2020

J Sci Food Agric

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BACKGROUND There has been growing interest in the use of xanthine oxidase (XO) as a therapeutic agent to prevent gout and hyperuricemia. In the present study, XO inhibitory peptides were identified from tuna protein by virtual screening, and molecular docking was used to elicit the interaction mechanism between XO and peptides. RESULTS A novel tetrapeptide, EEAK, exhibited high XO inhibitory activity with an IC50 of 173.00 ± 0.06 μM. Molecular docking analysis revealed that EEAK bound with the pivotal residues of XO's active sites (i.e., Glu802, Arg880, Glu1261) through two conventional hydrogen bond interactions, two attractive charge interactions, and one salt bridge. EEAK could also bind with the residues Phe649, Leu648, Lys771, Ser876, Phe914, and Thr1010 of XO. CONCLUSION This study suggested that conventional hydrogen bond interactions and electrostatic interactions play an important role in XO inhibition. The novel XO inhibitory peptide EEAK from tuna protein could be used as potential candidate for controlling gout and hyperuricemia. © 2020 Society of Chemical Industry

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Section: Introductionmentioning

confidence: 99%

“…The main weakness of the traditional method is that it is time consuming and suffers from sensitivity reduction. In silico gastrointestinal (GI) digestion and hierarchical virtual screening might be more valid methods to substitute for the classical enzymatic hydrolysis method 16 …”

Section: Introductionmentioning

confidence: 99%

Xanthine oxidase inhibitory peptides derived from tuna protein: virtual screening, inhibitory activity, and molecular mechanisms

Kan

et al. 2020

J Sci Food Agric

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“…ACE inhibitory peptides have been identified from a wide range of food proteins, such as Antarctic krill (Ji et al., 2017), seaweed (Admassu et al., 2018), olive seeds (Esteve et al., 2015), green soybeans (Hanafi et al., 2018), and Chlorella vulgaris (Xie et al., 2018). Among them, short chain peptides like tripeptides are point of focus, as they are predicted to be easily absorbed into the blood circulatory system, and less affected by gastrointestinal digestion (Martin & Deussen, 2017; Yu et al., 2020). Based on structure–activity analysis, several characteristics of the identified ACE inhibitory peptides have been found.…”

Section: Introductionmentioning

confidence: 99%

Investigation on the characteristics and mechanisms of ACE inhibitory peptides by a thorough analysis of all 8000 tripeptides via binding free energy calculation

Chen

Miao

Hao

et al. 2021

Food Science & Nutrition

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Food‐derived angiotensin I‐converting enzyme (ACE) inhibitory peptides represent a potential source of new antihypertensive. However, their characteristics and binding mechanisms were not well understood. In this study, novel energy calculation and experimentation were combined to elucidate the characteristics and mechanisms of ACE inhibitory tripeptides. ACE inhibitory activity of all 8,000 tripeptides was investigated by in silico experiments. IC50 values of the five top‐rated tripeptides ranged from 5.86 to 21.84 μM. Five hundred top‐ranked tripeptides were chosen for detailed structure–activity analysis, and a significant preference for aromatic amino acids at both C‐ and N‐terminus was found. By binding free energy analysis of nine representative tripeptides via MM/GBSA, electrostatic energy was found to be the leading energy that contributed to the binding of ACE with its high affinity tripeptides. Besides, S355, V380, and V518, three residues positioned around the classical binding pockets of ACE, also played a key role in ACE's binding. Therefore, for tripeptides, their binding pockets in ACE were redefined. In conclusion, the characteristics of ACE inhibitory peptides were more deeply illustrated by the thorough analysis of all tripeptides. The energy analysis allows a better understanding of the binding mechanisms of ACE inhibitory peptides, which could be used to redesign the ACE inhibitors for stronger inhibitory activity.

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“…( 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 ).…”

Section: Introductionmentioning

confidence: 98%

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

Kan

et al. 2021

Food Chemistry

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Highlights Potency of peptides target to M pro and ACE2 were investigated by molecular docking. Gly143 and Gln189 played key roles in the interactions of peptide E-M and M pro . The RBD of ACE2 was occupied by peptide E-M to inhibit the activity of SARS-CoV-2. Peptide E-M may be the potent nutritional supplement for COVID-19 patients.

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Identification and molecular docking study of fish roe-derived peptides as potent BACE 1, AChE, and BChE inhibitors

Abstract: Acetylcholinesterase (AChE), butyrylcholinesterase (BChE), and beta-secretase 1 (BACE 1) play vital roles in the development and progression of Alzheimer's disease (AD).

Cited by 47 publications

References 41 publications

Xanthine oxidase inhibitory peptides derived from tuna protein: virtual screening, inhibitory activity, and molecular mechanisms

Xanthine oxidase inhibitory peptides derived from tuna protein: virtual screening, inhibitory activity, and molecular mechanisms

Investigation on the characteristics and mechanisms of ACE inhibitory peptides by a thorough analysis of all 8000 tripeptides via binding free energy calculation

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

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