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Mechanism of interactions between tripeptide NCW on cellular membrane using molecular dynamic simulation

Tripeptide NCW identified in Mizuhopecten yessoensis has been shown to possess in vivo antihypertensive effect. However, the poor understanding of the absorption of NCW across the membrane limits its application. In this study, we have investigated the interaction of NCW with DPPC membrane via 400 n...

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Autores principales: Wu, Sijia, Zhuang, Hong, Yan, Haiyang, Mao, Chen, Wang, Bing, Zhou, Guangdong, Tian, Ge
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Frontiers Media S.A. 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9669648/
https://www.ncbi.nlm.nih.gov/pubmed/36407536
http://dx.doi.org/10.3389/fnut.2022.1066873
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author Wu, Sijia
Zhuang, Hong
Yan, Haiyang
Mao, Chen
Wang, Bing
Zhou, Guangdong
Tian, Ge
author_facet Wu, Sijia
Zhuang, Hong
Yan, Haiyang
Mao, Chen
Wang, Bing
Zhou, Guangdong
Tian, Ge
author_sort Wu, Sijia
collection PubMed
description Tripeptide NCW identified in Mizuhopecten yessoensis has been shown to possess in vivo antihypertensive effect. However, the poor understanding of the absorption of NCW across the membrane limits its application. In this study, we have investigated the interaction of NCW with DPPC membrane via 400 ns all-atom molecular dynamic simulation using GROMACS software. The structural variations of NCW during absorption, the location and distribution of NCW in the membrane, and the effect of NCW on the properties of membranes during simulation were analyzed to understand the dynamic behavior of NCW in DPPC membrane system. The results suggested that the structures of NCW were stable during simulation. Further, NCW could bind on the surface of the DPPC membrane and enter the hydrophobic interior of the DPPC membrane. Residue Try played an important role in the absorption of NCW across the membrane. Hydrogen bonds and hydrophobic interactions stabilized the interaction of NCW with the membrane. All the above studies analyzed the interaction mechanism between NCW and DPPC membranes at the atomic level and laid the foundation for further transmembrane studies of NCW.
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spelling pubmed-96696482022-11-18 Mechanism of interactions between tripeptide NCW on cellular membrane using molecular dynamic simulation Wu, Sijia Zhuang, Hong Yan, Haiyang Mao, Chen Wang, Bing Zhou, Guangdong Tian, Ge Front Nutr Nutrition Tripeptide NCW identified in Mizuhopecten yessoensis has been shown to possess in vivo antihypertensive effect. However, the poor understanding of the absorption of NCW across the membrane limits its application. In this study, we have investigated the interaction of NCW with DPPC membrane via 400 ns all-atom molecular dynamic simulation using GROMACS software. The structural variations of NCW during absorption, the location and distribution of NCW in the membrane, and the effect of NCW on the properties of membranes during simulation were analyzed to understand the dynamic behavior of NCW in DPPC membrane system. The results suggested that the structures of NCW were stable during simulation. Further, NCW could bind on the surface of the DPPC membrane and enter the hydrophobic interior of the DPPC membrane. Residue Try played an important role in the absorption of NCW across the membrane. Hydrogen bonds and hydrophobic interactions stabilized the interaction of NCW with the membrane. All the above studies analyzed the interaction mechanism between NCW and DPPC membranes at the atomic level and laid the foundation for further transmembrane studies of NCW. Frontiers Media S.A. 2022-11-03 /pmc/articles/PMC9669648/ /pubmed/36407536 http://dx.doi.org/10.3389/fnut.2022.1066873 Text en Copyright © 2022 Wu, Zhuang, Yan, Mao, Wang, Zhou and Tian. https://creativecommons.org/licenses/by/4.0/This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.
spellingShingle Nutrition
Wu, Sijia
Zhuang, Hong
Yan, Haiyang
Mao, Chen
Wang, Bing
Zhou, Guangdong
Tian, Ge
Mechanism of interactions between tripeptide NCW on cellular membrane using molecular dynamic simulation
title Mechanism of interactions between tripeptide NCW on cellular membrane using molecular dynamic simulation
title_full Mechanism of interactions between tripeptide NCW on cellular membrane using molecular dynamic simulation
title_fullStr Mechanism of interactions between tripeptide NCW on cellular membrane using molecular dynamic simulation
title_full_unstemmed Mechanism of interactions between tripeptide NCW on cellular membrane using molecular dynamic simulation
title_short Mechanism of interactions between tripeptide NCW on cellular membrane using molecular dynamic simulation
title_sort mechanism of interactions between tripeptide ncw on cellular membrane using molecular dynamic simulation
topic Nutrition
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9669648/
https://www.ncbi.nlm.nih.gov/pubmed/36407536
http://dx.doi.org/10.3389/fnut.2022.1066873
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