Targeting vascular dementia: Molecular docking and dynamics of natural ligands against neuroprotective proteins
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Le résumé fourni par la source
Vascular dementia (VaD), a neurodegenerative disease driven by vascular pathology, requires multi-targeted therapeutic strategies. This study employs an integrated in silico approach to evaluate the neuroprotective potential of natural ligands against key proteins implicated in VaD pathogenesis. Using molecular docking and normal mode analysis (NMA), four natural compounds (Galangin, Resveratrol, Curcumin, and Licocumarone) were assessed for their binding affinity and structural influence on six target proteins: APLP1, APOE, CLDN5, SOD1, MMP9, and MTHFR. Docking analysis revealed that galangin exhibited the highest binding affinity to APLP1 (-8.5 kcal/mol), resveratrol to MTHFR (-8.1 kcal/mol), and curcumin showed dual efficacy toward APOE (-7.2 kcal/mol) and MMP9 (-8.0 kcal/mol). Licocumarone demonstrated notable stabilization of CLDN5 and SOD1. The NMA results indicated ligand-induced stabilization of protein cores and enhanced flexibility in loop regions, which may impact amyloid aggregation, oxidative stress, and blood-brain barrier integrity. Pathway enrichment using the KEGG and Reactome databases identified significant involvement of the IL-17 and TNF signaling pathways, along with leukocyte transendothelial migration, linking inflammation with vascular dysfunction. APOE emerged as a central node within the protein-protein interaction network, highlighting its regulatory importance. This study highlights the therapeutic relevance of natural ligands as cost-effective modulators of multiple VaD-associated pathways. The combined use of molecular docking, protein dynamics, and enrichment analyses provides a comprehensive computational framework for early-stage drug discovery. These findings warrant further experimental validation to advance the development of targeted, mechanism-driven interventions for vascular dementia.
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Le contrôle bibliographique ouvert
DOI retrouvé dans Crossref DOI retrouvé ; titre concordant.
- Titre Crossref
- Targeting vascular dementia: Molecular docking and dynamics of natural ligands against neuroprotective proteins
- Date Crossref
- 01/10/2025
- Éditeur
- Public Library of Science (PLoS)
- Type
- journal-article
Ce recoupement confirme des métadonnées liées au DOI. Il ne confirme ni la méthode ni les conclusions de l’étude, et il ne compte pas comme une seconde source scientifique indépendante.
Où se fait cette recherche
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Hubei University of Chinese Medicine Hubei Provincial Hospital of Traditional Chinese Medicine pays non établi dans la noticeUniversité ou école supérieure
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Jianghan University The Third People's Hospital of Hubei Province pays non établi dans la noticeUniversité ou école supérieure
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Wuhan University pays non établi dans la noticeUniversité ou école supérieure
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Hubei Zhongshan Hospital pays non établi dans la noticeÉtablissement de santé
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Wuhan University of Science and Technology pays non établi dans la noticeUniversité ou école supérieure
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Hubei Provincial Hospital of Traditional Chinese Medicine pays non établi dans la noticeÉtablissement de santé
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College of Chinese Medicine pays non établi dans la noticeUniversité ou école supérieure
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School of Medicine pays non établi dans la noticeUniversité ou école supérieure
Hubei Provincial Hospital of Traditional Chinese Medicine — Hubei University of Chinese Medicine, The Third People's Hospital of Hubei Province — Jianghan University et Wuhan University, avec 5 autres affiliations.
Une affiliation ne permet pas de déduire la nationalité d’un auteur.