Experimental and Computational Insights into the Molecular Interactions between Human Transferrin and Apigenin: Implications of Natural Compounds in Targeting Neuroinflammation
DC Field | Value | Language |
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dc.contributor.author | Shahwan, Moyad | - |
dc.contributor.author | Anwar, Saleha | - |
dc.contributor.author | Yadav, Dharmendra Kumar | - |
dc.contributor.author | Khan, Mohd Shahnawaz | - |
dc.contributor.author | Shamsi, Anas | - |
dc.date.accessioned | 2023-12-31T01:30:17Z | - |
dc.date.available | 2023-12-31T01:30:17Z | - |
dc.date.issued | 2023-11 | - |
dc.identifier.issn | 2470-1343 | - |
dc.identifier.issn | 2470-1343 | - |
dc.identifier.uri | https://scholarworks.bwise.kr/gachon/handle/2020.sw.gachon/89854 | - |
dc.description.abstract | Neuroinflammation plays a vital role in Alzheimer's disease (AD) pathogenesis and other neurodegenerative disorders (NDs). Presently, only symptomatic treatments are available and no disease-modifying drugs are available for AD and other NDs. Thus, targeting AD-associated neuroinflammation with anti-inflammatory compounds and antioxidants has recently been given much focus. Now, flavonoids are being increasingly investigated as therapeutic agents to treat inflammation; apigenin has a neuroprotective effect. Iron dyshomeostasis plays a key role in sustaining the neuroinflammatory phenotype, highlighting the importance of maintaining iron balance, in which human transferrin (HTF) plays a vital role in this aspect. Herein, we explored the binding and dynamics of the HTF-apigenin complex using multifaceted computational and experimental approaches. Molecular docking revealed that apigenin occupies the iron-binding pocket of HTF, forming hydrogen bonds with critical residues Arg475 and Thr686. Molecular dynamics simulations deciphered a dynamic view of the HTF-apigenin complex's behavior (300 ns) and suggested that the complex maintained a relatively stable conformation. The results of spectroscopic observations delineated significant binding of apigenin with HTF and stable HTF-apigenin complex formation. The observed binding mechanism and conformational stability could pave the way for developing novel therapeutic strategies to target neuroinflammation by apigenin in the context of iron homeostasis. | - |
dc.format.extent | 10 | - |
dc.language | 영어 | - |
dc.language.iso | ENG | - |
dc.publisher | AMER CHEMICAL SOC | - |
dc.title | Experimental and Computational Insights into the Molecular Interactions between Human Transferrin and Apigenin: Implications of Natural Compounds in Targeting Neuroinflammation | - |
dc.type | Article | - |
dc.identifier.wosid | 001124694000001 | - |
dc.identifier.doi | 10.1021/acsomega.3c06799 | - |
dc.identifier.bibliographicCitation | ACS OMEGA, v.8, no.49, pp 46967 - 46976 | - |
dc.description.isOpenAccess | Y | - |
dc.identifier.scopusid | 2-s2.0-85179798526 | - |
dc.citation.endPage | 46976 | - |
dc.citation.startPage | 46967 | - |
dc.citation.title | ACS OMEGA | - |
dc.citation.volume | 8 | - |
dc.citation.number | 49 | - |
dc.type.docType | Article | - |
dc.publisher.location | 미국 | - |
dc.subject.keywordPlus | ALZHEIMERS-DISEASE | - |
dc.subject.keywordPlus | SERUM-ALBUMIN | - |
dc.subject.keywordPlus | BINDING | - |
dc.subject.keywordPlus | ACID | - |
dc.subject.keywordPlus | MICROGLIA | - |
dc.subject.keywordPlus | MECHANISM | - |
dc.subject.keywordPlus | TAU | - |
dc.relation.journalResearchArea | Chemistry | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Multidisciplinary | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
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