Article(id=1320881865532227906, tenantId=1146029695717560320, journalId=1260987677001138203, issueId=1320881182762447607, articleNumber=null, orderNo=null, doi=10.13386/j.issn1002-0306.2026050291, pmid=null, cstr=null, oa=null, hot=null, price=null, onlineType=0, articleFormat=0, articleType=null, articleTypeStr=null, receivedDate=1779724800000, receivedDateStr=2026-05-26, revisedDate=null, revisedDateStr=null, acceptedDate=null, acceptedDateStr=null, onlineDate=1792852377540, onlineDateStr=2026-10-24, pubDate=1786723200000, pubDateStr=2026-08-15, doiRegisterDate=null, doiRegisterDateStr=null, onlineIssueDate=1792852377540, onlineIssueDateStr=2026-10-24, onlineJustAcceptDate=null, onlineJustAcceptDateStr=null, onlineFirstDate=null, onlineFirstDateStr=null, sourceXml=null, magXml=null, createTime=1792852377540, creator=13701087609, updateTime=1792852377540, updator=13701087609, issue=Issue{id=1320881182762447607, tenantId=1146029695717560320, journalId=1260987677001138203, year='2026', volume='47', issue='16', pageStart='1', pageEnd='537', issueExtLink='null', onlineDate='null', pubDate='1786723200000', pubDateStr='2026-08-15', beforeIssueId=null, nextIssueId=null, price=null, status=1, issueComplete=1, articleOrder=1, issueType=-1, specialIssue=null, createTime=1792852214756, creator='13701087609', updateTime=1792852214756, updator='13701087609', preIssue=null, nextIssue=null, articleTotal=null, ext=null, issueFiles=null, downloadFileDto=null}, startPage=185, endPage=192, ext={EN=ArticleExt(id=1320881865775497539, articleId=1320881865532227906, tenantId=1146029695717560320, journalId=1260987677001138203, language=EN, title=Interactions and Molecular Dynamics Simulation of Chitosan/Nanocellulose Hydrogels Incorporating EGCG, columnId=1261336277291548795, journalTitle=Science and Technology of Food Industry, columnName=Research and Investigation, runingTitle=null, highlight=null, articleAbstract=
The preparation of active packaging materials from chitosan (CS), cellulose nanocrystals (CN), and epigallocatechin gallate (EGCG) involved a complex multi-component system that was highly susceptible to phase separation or aggregation of active components. This necessitated the urgent development of multi-component compatibility matching models and novel interfacial regulation strategies to stabilize the system and ensure homogeneous distribution of functional constituents. This study employed a pre-constructed EGCG-loaded CS/CN nanocrystal hydrogel (EGCG hydrogel) as the model system. The morphological and structural characteristics of the layer were systematically characterized using scanning electron microscopy (SEM), X-ray diffraction (XRD), and Fourier transform infrared spectroscopy (FT-IR). Subsequently, molecular dynamics (MD) simulations were conducted with parameterized force fields to analyze the conformational dynamics and intramolecular/intermolecular interactions within the composite hydrogel system. The results demonstrated that the CS/CN nanocrystal hydrogel serves as an effective carrier for EGCG. With EGCG incorporation, the material surface exhibited increased roughness, thicker pore walls, and a more compact overall structure compared to the pristine hydrogel. Additionally, the EGCG hydrogel retained only a broad diffraction peak at 20.0° in XRD patterns, while the characteristic sharp peaks of pure EGCG disappeared, indicating the loss of crystalline EGCG domains within the matrix. Crucially, no new covalent bond-associated peaks emerged in the FT-IR spectra, confirming that EGCG was physically entrapped via non-covalent interactions rather than chemical bonding. MD simulations further revealed that increasing EGCG loading enhanced system stability, as evidenced by reduced fluctuations in root mean square deviation (RMSD) and solvent-accessible surface area (SASA). The radius of gyration stabilized at approximately 7 nm, suggesting a consolidated molecular conformation. Moreover, the number of hydrogen bonds between CN and CS increased significantly upon EGCG addition, implying that EGCG molecules reinforce interfacial interactions within the composite network through hydrogen-bond-mediated crosslinking. This study provides a theoretical foundation for the rational design and precise fabrication of controlled-release active packaging materials.
, authors=Shouen HUANG
1, Hua ZENG
2, authorsList=Shouen HUANG, Hua ZENG, authorCompany=null, correspAuthors=null, authorNote=null, correspAuthorsNote=null, copyrightStatement=Copyright © 2026 Science and Technology of Food Industry. All rights reserved., copyrightOwner=null, extLink=null, articleAbsUrl=null, sourceXml=null, magXml=null, pdfUrl=null, pdf=null, pdfFileSize=null, pdfExtLink=null, richHtmlUrl=null, mobilePdfUrl=null, reviewReport=null, pdfFirstPage=null, abstractGraph=null, abstractGraphContent=null, abstractVideo=null, citation=null, cebUrl=null, magXmlContent=null, mapNumber=null, fund=null), CN=ArticleExt(id=1320881871219704153, articleId=1320881865532227906, tenantId=1146029695717560320, journalId=1260987677001138203, language=CN, title=壳聚糖与纳米纤维素水凝胶负载EGCG的互作及分子动力学模拟, columnId=1261336277849391232, journalTitle=食品工业科技, columnName=研究与探讨, runingTitle=null, highlight=null, articleAbstract=
由壳聚糖(chitosan,CS)、纳米纤维素(cellulose nanocrystals,CN)和表没食子儿茶素没食子酸酯(epigallocatechin gallate,EGCG)制备活性包装材料的过程涉及多组分的复杂体系,易引发相分离或活性成分团聚,亟需开发多组分相容性匹配模型与新型界面调控策略。本研究以前期构建负载EGCG的CS/CN水凝胶(EGCG hydrogel)为研究对象,通过扫描电镜、X射线衍射和傅里叶变换红外光谱表征其形貌及结构特征。接着通过设定力场,利用分子动力学模拟技术对水凝胶互作体系的构象、分子内和分子间作用力进行分析。结果表明,CS和CN形成的水凝胶是EGCG的优良载体,且随着EGCG的添加,其表面变得粗糙,孔壁明显增厚,整体结构更加致密。此外,EGCG hydrogel仅在20.0°处保存了较宽的衍射峰,EGCG特有的尖锐峰消失。同时,EGCG hydrogel未出现明显的新共价键特征红外光谱峰,这表明EGCG主要是通过非共价相互作用被物理包裹在内部。分子动力学模拟则发现,随着EGCG的添加量逐渐增加,水凝胶体系的均方根偏差和溶剂可及表面积更稳定,且回转半径稳定在7 nm左右。此外,体系内CN与CS间的氢键数量较未加入之前更丰富。本研究将为控释活性包装材料的理性设计与精确制备提供理论依据。
, authors=黄寿恩
1, 曾桦
2, authorsList=黄寿恩, 曾桦, authorCompany=null, correspAuthors=null, authorNote=
, correspAuthorsNote=null, copyrightStatement=版权所有 © 2026《食品工业科技》编辑部, copyrightOwner=null, extLink=null, articleAbsUrl=null, sourceXml=JXNvivcv04d86GfhQnKzZA==, magXml=uuv7h1dGu9z5uAH+BzU/FA==, pdfUrl=null, pdf=3cf8JBBJvh+F7g8cqMfcnQ==, pdfFileSize=5191906, pdfExtLink=null, richHtmlUrl=null, mobilePdfUrl=null, reviewReport=null, pdfFirstPage=null, abstractGraph=0TxAzQpBZlHMTcTkrHBaOw==, abstractGraphContent=null, abstractVideo=null, citation=null, cebUrl=null, magXmlContent=/JgVtcOcsbMkAMwSp/F1vw==, mapNumber=null, fund=null)}, authors=[Author(id=1320881871613968737, tenantId=1146029695717560320, journalId=1260987677001138203, articleId=1320881865532227906, orderNo=0, firstName=null, middleName=null, lastName=null, nameCn=null, orcid=null, stid=null, country=null, authorPic=null, dead=0, email=zzs2617747@163.com, emailSecond=null, emailThird=null, correspondingAuthor=0, authorType=1, ext={EN=AuthorExt(id=1320881871702049123, tenantId=1146029695717560320, journalId=1260987677001138203, articleId=1320881865532227906, authorId=1320881871613968737, language=EN, stringName=Shouen HUANG, firstName=Shouen, middleName=null, lastName=HUANG, prefix=null, suffix=null, authorComment=null, nameInitials=null, affiliation=null, department=null, xref=
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1Journal Office, Changsha University of Science and Technology, Changsha 410000, China, bio=null, bioImg=null, bioContent=null, aboutCorrespAuthor=null), CN=AuthorExt(id=1320881871790129508, tenantId=1146029695717560320, journalId=1260987677001138203, articleId=1320881865532227906, authorId=1320881871613968737, language=CN, stringName=黄寿恩, firstName=null, middleName=null, lastName=null, prefix=null, suffix=null, authorComment=null, nameInitials=null, affiliation=null, department=null, xref=
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1长沙理工大学期刊社,湖南长沙 410000, bio={"content":"
黄寿恩(1967−),男,博士,副编审,研究方向:食品装备与智能制造,E-mail:zzs2617747@163.com
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黄寿恩(1967−),男,博士,副编审,研究方向:食品装备与智能制造,E-mail:zzs2617747@163.com
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2湖南农业大学食品科学技术学院,湖南长沙 410000)])])], keywords=[Keyword(id=1320881872134062442, tenantId=1146029695717560320, journalId=1260987677001138203, articleId=1320881865532227906, language=EN, orderNo=1, keyword=active packaging materials), Keyword(id=1320881872201171307, tenantId=1146029695717560320, journalId=1260987677001138203, articleId=1320881865532227906, language=EN, orderNo=2, keyword=chitosan), Keyword(id=1320881872272474476, tenantId=1146029695717560320, journalId=1260987677001138203, articleId=1320881865532227906, language=EN, orderNo=3, keyword=cellulose nanocrystals), Keyword(id=1320881872352166253, tenantId=1146029695717560320, journalId=1260987677001138203, articleId=1320881865532227906, language=EN, orderNo=4, keyword=epigallocatechin gallate), Keyword(id=1320881872431858030, tenantId=1146029695717560320, journalId=1260987677001138203, articleId=1320881865532227906, language=EN, orderNo=5, keyword=molecular dynamics simulation), Keyword(id=1320881874101191023, tenantId=1146029695717560320, journalId=1260987677001138203, articleId=1320881865532227906, language=CN, orderNo=1, keyword=活性包装材料), Keyword(id=1320881874185077104, tenantId=1146029695717560320, journalId=1260987677001138203, articleId=1320881865532227906, language=CN, orderNo=2, keyword=壳聚糖), Keyword(id=1320881874268963185, tenantId=1146029695717560320, journalId=1260987677001138203, articleId=1320881865532227906, language=CN, orderNo=3, keyword=纳米纤维素), Keyword(id=1320881874340266354, tenantId=1146029695717560320, journalId=1260987677001138203, articleId=1320881865532227906, language=CN, orderNo=4, keyword=表没食子儿茶素没食子酸酯), Keyword(id=1320881874419958131, tenantId=1146029695717560320, journalId=1260987677001138203, articleId=1320881865532227906, language=CN, orderNo=5, keyword=分子动力学模拟)], refs=[Reference(id=1320881876378698120, tenantId=1146029695717560320, journalId=1260987677001138203, articleId=1320881865532227906, doi=null, pmid=null, pmcid=null, year=null, volume=null, issue=null, pageStart=null, pageEnd=null, url=null, language=null, rfNumber=1, rfOrder=0, authorNames=null, journalName=null, refType=null, unstructuredReference=DURAISAMY A, ALAGUTHEVAR R, MURUGESAN B, et al. Microbial metabolites for food packaging applications[J]. Food Packaging and Shelf Life, 2025, 47: 101443., articleTitle=null, refAbstract=null), Reference(id=1320881876437418377, tenantId=1146029695717560320, journalId=1260987677001138203, articleId=1320881865532227906, doi=null, pmid=null, pmcid=null, year=null, volume=null, issue=null, pageStart=null, pageEnd=null, url=null, language=null, rfNumber=2, rfOrder=1, authorNames=null, journalName=null, refType=null, unstructuredReference=LI J X, LI T T, WU C E, et al. Multipurpose liposome-based food active packaging: carrier characteristics, preparation methods, and applications in freshness preservation[J]. Trends in Food Science & Technology, 2025, 168: 105470., articleTitle=null, refAbstract=null), Reference(id=1320881876521304458, tenantId=1146029695717560320, journalId=1260987677001138203, articleId=1320881865532227906, doi=null, pmid=null, pmcid=null, year=null, volume=null, issue=null, pageStart=null, pageEnd=null, url=null, language=null, rfNumber=3, rfOrder=2, authorNames=null, journalName=null, refType=null, unstructuredReference=LI M, ZHANG Y G, JU J, et al. Recent advances: How bioactive agents combine with packaging systems to impact preservation effects[J]. Colloids and Surfaces B: Biointerfaces, 2025, 255: 114946., articleTitle=null, refAbstract=null), Reference(id=1320881876584219019, tenantId=1146029695717560320, journalId=1260987677001138203, articleId=1320881865532227906, doi=null, pmid=null, pmcid=null, year=null, volume=null, issue=null, pageStart=null, pageEnd=null, url=null, language=null, rfNumber=4, rfOrder=3, authorNames=null, journalName=null, refType=null, unstructuredReference=SOLEIMANZADEH A, MIZANI S, MIRZAEI G, et al. Recent advances in characterizing the physical and functional properties of active packaging films containing pomegranate peel[J]. Food Chemistry: X, 2024, 22: 101416., articleTitle=null, refAbstract=null), Reference(id=1320881876642939276, tenantId=1146029695717560320, journalId=1260987677001138203, articleId=1320881865532227906, doi=null, pmid=null, pmcid=null, year=null, volume=null, issue=null, pageStart=null, pageEnd=null, url=null, language=null, rfNumber=5, rfOrder=4, authorNames=null, journalName=null, refType=null, unstructuredReference=JIN C M, ZHU L, ZHANG H J, et al. Electrospun wheat gluten/zein nanofibers co-loaded with ferulic acid and TiO
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Initial conformation of CS/CN hydrogels loaded with EGCG, figureFileSmall=qvhspXOfocfZXbe34G4Qug==, figureFileBig=0TxAzQpBZlHMTcTkrHBaOw==, tableContent=null), ArticleFig(id=1320881874659033461, tenantId=1146029695717560320, journalId=1260987677001138203, articleId=1320881865532227906, language=CN, label=图1, caption=
CS/CN水凝胶与EGCG互作的初始构象注:(a)Hydrogel的初始构象;(b)EGCG hydrogel的初始构象。
, figureFileSmall=qvhspXOfocfZXbe34G4Qug==, figureFileBig=0TxAzQpBZlHMTcTkrHBaOw==, tableContent=null), ArticleFig(id=1320881874843582838, tenantId=1146029695717560320, journalId=1260987677001138203, articleId=1320881865532227906, language=EN, label=Fig.2, caption=
SEM images of Hydrogel and EGCG hydrogel, figureFileSmall=Os/aeIltsoyOSGg1hSevCQ==, figureFileBig=OgM7DqlGX8xDYZeJbY5lCg==, tableContent=null), ArticleFig(id=1320881874910691703, tenantId=1146029695717560320, journalId=1260987677001138203, articleId=1320881865532227906, language=CN, label=图2, caption=
Hydrogel和EGCG hydrogel的扫描电镜注:(a)Hydrogel的微观形貌;(b)EGCG hydrogel的微观形貌。
, figureFileSmall=Os/aeIltsoyOSGg1hSevCQ==, figureFileBig=OgM7DqlGX8xDYZeJbY5lCg==, tableContent=null), ArticleFig(id=1320881874973606264, tenantId=1146029695717560320, journalId=1260987677001138203, articleId=1320881865532227906, language=EN, label=Fig.3, caption=
XRD patterns of Hydrogel and EGCG hydrogel, figureFileSmall=wrpaCedOz8EBYoo8k+Asrw==, figureFileBig=Fg5OPqbtnxqE4g5ZzjM28g==, tableContent=null), ArticleFig(id=1320881875044909433, tenantId=1146029695717560320, journalId=1260987677001138203, articleId=1320881865532227906, language=CN, label=图3, caption=
Hydrogel和EGCG hydrogel的XRD光谱, figureFileSmall=wrpaCedOz8EBYoo8k+Asrw==, figureFileBig=Fg5OPqbtnxqE4g5ZzjM28g==, tableContent=null), ArticleFig(id=1320881875107823994, tenantId=1146029695717560320, journalId=1260987677001138203, articleId=1320881865532227906, language=EN, label=Fig.4, caption=
FT-IR spectra of hydrogel and EGCG hydrogel, figureFileSmall=90jdi7vbsSEcE7Mk3qc3Bw==, figureFileBig=tPKg21Eet62/Wf9ZSn8V4A==, tableContent=null), ArticleFig(id=1320881875174932859, tenantId=1146029695717560320, journalId=1260987677001138203, articleId=1320881865532227906, language=CN, label=图4, caption=
Hydrogel和EGCG hydrogel的FT-IR光谱, figureFileSmall=90jdi7vbsSEcE7Mk3qc3Bw==, figureFileBig=tPKg21Eet62/Wf9ZSn8V4A==, tableContent=null), ArticleFig(id=1320881875250430332, tenantId=1146029695717560320, journalId=1260987677001138203, articleId=1320881865532227906, language=EN, label=Fig.5, caption=
Hydrogel (a) and hydrogels loaded with EGCG (b) of conformation at different times in the simulated trajectories, figureFileSmall=Uk80qJCXI7MlojsDX03iLA==, figureFileBig=xCMgUkw4AOHH5JCKQVUWVQ==, tableContent=null), ArticleFig(id=1320881875380453757, tenantId=1146029695717560320, journalId=1260987677001138203, articleId=1320881865532227906, language=CN, label=图5, caption=
水凝胶(a)和负载EGCG的水凝胶(b)在模拟轨迹中不同时间的构象注:(a)Hydrogel的不同时间构象;(b)EGCG hydrogel的不同时间构象。
, figureFileSmall=Uk80qJCXI7MlojsDX03iLA==, figureFileBig=xCMgUkw4AOHH5JCKQVUWVQ==, tableContent=null), ArticleFig(id=1320881875451756926, tenantId=1146029695717560320, journalId=1260987677001138203, articleId=1320881865532227906, language=EN, label=Fig.6, caption=
Root mean square deviation of the hydrogel and the EGCG hydrogel, figureFileSmall=Jl7uPCJRmIhNf3Lh0P+/WA==, figureFileBig=QXPqieD3Z+/2hfStqnyriQ==, tableContent=null), ArticleFig(id=1320881875548225919, tenantId=1146029695717560320, journalId=1260987677001138203, articleId=1320881865532227906, language=CN, label=图6, caption=
Hydrogel和EGCG hydrogel的均方根偏差, figureFileSmall=Jl7uPCJRmIhNf3Lh0P+/WA==, figureFileBig=QXPqieD3Z+/2hfStqnyriQ==, tableContent=null), ArticleFig(id=1320881875619529088, tenantId=1146029695717560320, journalId=1260987677001138203, articleId=1320881865532227906, language=EN, label=Fig.7, caption=
Rg of hydrogel (a) and hydrogels loaded with EGCG (b), figureFileSmall=hb89CDctI6NA0ZHLoIEQqg==, figureFileBig=eFQc5VCCz/ju6g8aO0P0PA==, tableContent=null), ArticleFig(id=1320881875695026561, tenantId=1146029695717560320, journalId=1260987677001138203, articleId=1320881865532227906, language=CN, label=图7, caption=
水凝胶(a)和负载EGCG的水凝胶(b)的Rg注:(a)Hydrogel的Rg;(b)EGCG Hydrogel的Rg。
, figureFileSmall=hb89CDctI6NA0ZHLoIEQqg==, figureFileBig=eFQc5VCCz/ju6g8aO0P0PA==, tableContent=null), ArticleFig(id=1320881875770524034, tenantId=1146029695717560320, journalId=1260987677001138203, articleId=1320881865532227906, language=EN, label=Fig.8, caption=
RDF of hydrogels and hydrogels loaded with EGCG, figureFileSmall=rXV724jOMfVBvD2ApHeVcQ==, figureFileBig=DicMok5Bo0LNKXUUW5gZmg==, tableContent=null), ArticleFig(id=1320881875846021507, tenantId=1146029695717560320, journalId=1260987677001138203, articleId=1320881865532227906, language=CN, label=图8, caption=
水凝胶和负载EGCG的水凝胶的径向分布, figureFileSmall=rXV724jOMfVBvD2ApHeVcQ==, figureFileBig=DicMok5Bo0LNKXUUW5gZmg==, tableContent=null), ArticleFig(id=1320881876022182276, tenantId=1146029695717560320, journalId=1260987677001138203, articleId=1320881865532227906, language=EN, label=Fig.9, caption=
SASA of hydrogels and hydrogels loaded with EGCG, figureFileSmall=P2meM6lNFYbJy2lLDH+MbQ==, figureFileBig=9UGeH8xH/Fp1OXQ1qIi3aA==, tableContent=null), ArticleFig(id=1320881876122845573, tenantId=1146029695717560320, journalId=1260987677001138203, articleId=1320881865532227906, language=CN, label=图9, caption=
水凝胶和负载EGCG水凝胶的溶剂可及表面积, figureFileSmall=P2meM6lNFYbJy2lLDH+MbQ==, figureFileBig=9UGeH8xH/Fp1OXQ1qIi3aA==, tableContent=null), ArticleFig(id=1320881876219314566, tenantId=1146029695717560320, journalId=1260987677001138203, articleId=1320881865532227906, language=EN, label=Fig.10, caption=
Hydrogen bond numbers of hydrogels and hydrogels loaded with EGCG, figureFileSmall=/BQaT+7dQhP3oe4paYWiVQ==, figureFileBig=x8wWHjcWLdnJH6XGym9quA==, tableContent=null), ArticleFig(id=1320881876294812039, tenantId=1146029695717560320, journalId=1260987677001138203, articleId=1320881865532227906, language=CN, label=图10, caption=
水凝胶和负载EGCG的水凝胶的氢键数, figureFileSmall=/BQaT+7dQhP3oe4paYWiVQ==, figureFileBig=x8wWHjcWLdnJH6XGym9quA==, tableContent=null)], attaches=null, journal=Journal(id=1260987317930967064, delFlag=0, nameCn=食品工业科技, nameEn=Science and Technology of Food Industry, nameHistory1=null, nameHistory2=null, issn=1002-0306, eissn=null, cn=11-1759/TS, coden=null, periodic=3, language=CN, oaType=null, ccby=null, superviseOffice=null, ownerOffice=null, pubOffice=null, editorOffice=null, officeType=null, aims=null, clcCode=null, officeProv=null, officeCity=null, officeAddr=null, officeZip=null, officeEmail=null, officePhone=null, editDirector=null, officeDirector=null, officeDirectorPhone=null, officeStaffNum=null, officeEmpNum=null, coverPicUrl=pHKBTDK6IiDT2yQZYevC/g==, journalPrice=null, startedYear=null, abbrevIsoEn=Science and Technology of Food Industry, journalRemark=null, publicationField=null, createdTime=1778572404609, updatedTime=1788949639446, createdBy=18614031015, updatedBy=13041195026, 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