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<p>Alzheimer’s disease (AD) is perceived as a gradual neuronal loss condition identified by cholinergic issues, cognitive regression, neuroinflammatory reactions, oxidative challenges, for which current remedies offer only less relief of symptoms. Diosmin (DM), a flavonoid compound found in plant <i>Bryophyllum pinnatum</i>, has recently shown promising neuroprotective characteristics in AD models. All-including network pharmacology framework was utilized to check the neuroprotective hallmark linked to DM in AD. Potential targets were identified through SwissTargetPrediction and subsequently intersected with AD-related genes derived from GeneCards, followed by protein-protein interaction and Gene Ontology/KEGG enrichment analyses to ascertain pivotal genes and biological pathways. We executed molecular docking analysis with the aid of Schrödinger Glide, and assessed the stability of those complexes via molecular dynamics simulations which involved principal component analysis and dynamic cross-correlation matrices. Additionally, the density functional theory exploration paired with SH-SY5Y cellular tests delivered supplementary corroborative findings. Network analysis has demonstrated that DM is correlated with targets implicated in cholinergic transmission, amyloid processing, oxidative stress, and apoptosis, ultimately converging upon the MAPK and PI3K-Akt signaling pathways that are pivotal to the pathology of AD. Docking studies have indicated that DM possesses a significant binding affinity towards GSK3B and EGFR, with docking scores reflecting favorable interactions with the selected targets, particularly EGFR and GSK3B. These empirical results indicate that DM represents a potentially advantageous multitarget candidate that necessitates additional experimental corroboration within disease-specific Alzheimer’s models.</p>

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Mechanistic exploration of neuroprotective potential of diosmin in Alzheimer disease approach through In-silico, network pharmacology, molecular dynamics, and DFT studies

  • 期刊论文

  • 发表日期：

    2026年7月22日

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  • Shailaja Nare,
  • Sukanya Pote,
  • Kiran Gaikwad,
  • Deepa Mandlik

摘要

Alzheimer’s disease (AD) is perceived as a gradual neuronal loss condition identified by cholinergic issues, cognitive regression, neuroinflammatory reactions, oxidative challenges, for which current remedies offer only less relief of symptoms. Diosmin (DM), a flavonoid compound found in plant Bryophyllum pinnatum, has recently shown promising neuroprotective characteristics in AD models. All-including network pharmacology framework was utilized to check the neuroprotective hallmark linked to DM in AD. Potential targets were identified through SwissTargetPrediction and subsequently intersected with AD-related genes derived from GeneCards, followed by protein-protein interaction and Gene Ontology/KEGG enrichment analyses to ascertain pivotal genes and biological pathways. We executed molecular docking analysis with the aid of Schrödinger Glide, and assessed the stability of those complexes via molecular dynamics simulations which involved principal component analysis and dynamic cross-correlation matrices. Additionally, the density functional theory exploration paired with SH-SY5Y cellular tests delivered supplementary corroborative findings. Network analysis has demonstrated that DM is correlated with targets implicated in cholinergic transmission, amyloid processing, oxidative stress, and apoptosis, ultimately converging upon the MAPK and PI3K-Akt signaling pathways that are pivotal to the pathology of AD. Docking studies have indicated that DM possesses a significant binding affinity towards GSK3B and EGFR, with docking scores reflecting favorable interactions with the selected targets, particularly EGFR and GSK3B. These empirical results indicate that DM represents a potentially advantageous multitarget candidate that necessitates additional experimental corroboration within disease-specific Alzheimer’s models.