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<p>Alzheimer’s disease (AD) is a progressive neurodegenerative disorder characterized by cognitive decline and neuronal dysfunction, for which effective disease-modifying therapies remain limited. Marine organisms represent an underexplored source of bioactive compounds with potential neurotherapeutic value. This study investigated the neuroprotective potential of compounds derived from <i>Artemia franciscana</i> using an integrated computational strategy. Gas chromatography–mass spectrometry (GC–MS) analysis of <i>Artemia franciscana</i> biomass identified 37 chemical constituents. Compounds were screened based on ADME properties, drug-likeness, toxicity prediction, and blood–brain barrier (BBB) permeability, resulting in the selection of eight candidate molecules. Target prediction, Venn analysis, KEGG pathway enrichment, and protein–protein interaction (PPI) analyses were performed to identify disease-relevant targets. Molecular docking was conducted to evaluate ligand–target binding interactions. Target analysis revealed 32 overlapping genes associated with both <i>Artemia</i>-derived compounds and Alzheimer’s disease. KEGG enrichment indicated significant involvement in neurodegenerative pathways, including the Alzheimer’s disease pathway. PPI analysis identified PTGS2 as a key hub gene. Molecular docking demonstrated favorable binding interactions of decanoic acid, (Z)-dodec-7-en-1-ol, and 3,3,7-trihydroxy-3a-methoxy-5,6,7-trimethyl-6,7a-dihydro-5&#xa0;H-furo[3,2-b]pyran-2-one with PTGS2, with 3,3,7-trihydroxy-3a-methoxy-5,6,7-trimethyl-6,7a-dihydro-5&#xa0;H-furo[3,2-b]pyran-2-one exhibiting the highest binding affinity (–6.9&#xa0;kcal/mol). For validation, a known standard inhibitor (Donepezil) was docked under identical conditions, showing a higher binding affinity (− 9.6&#xa0;kcal/mol), thereby confirming the reliability of the docking protocol. This study provides the first systematic computational evidence supporting <i>Artemia franciscana</i> as a promising marine source of neuroprotective compounds. The identified molecules and targets offer a theoretical basis for future experimental validation and potential therapeutic exploration in Alzheimer’s disease.</p>

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In silico identification of neuroprotective compounds from Artemia franciscana targeting Alzheimer’s disease pathways

  • 期刊论文

  • 发表日期：

    2026年4月29日

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  • Rani Jose,
  • Joonu Jayabal,
  • Alex Yagoo,
  • Jelin Vilvest,
  • A. Mariya Vaishnika

摘要

Alzheimer’s disease (AD) is a progressive neurodegenerative disorder characterized by cognitive decline and neuronal dysfunction, for which effective disease-modifying therapies remain limited. Marine organisms represent an underexplored source of bioactive compounds with potential neurotherapeutic value. This study investigated the neuroprotective potential of compounds derived from Artemia franciscana using an integrated computational strategy. Gas chromatography–mass spectrometry (GC–MS) analysis of Artemia franciscana biomass identified 37 chemical constituents. Compounds were screened based on ADME properties, drug-likeness, toxicity prediction, and blood–brain barrier (BBB) permeability, resulting in the selection of eight candidate molecules. Target prediction, Venn analysis, KEGG pathway enrichment, and protein–protein interaction (PPI) analyses were performed to identify disease-relevant targets. Molecular docking was conducted to evaluate ligand–target binding interactions. Target analysis revealed 32 overlapping genes associated with both Artemia-derived compounds and Alzheimer’s disease. KEGG enrichment indicated significant involvement in neurodegenerative pathways, including the Alzheimer’s disease pathway. PPI analysis identified PTGS2 as a key hub gene. Molecular docking demonstrated favorable binding interactions of decanoic acid, (Z)-dodec-7-en-1-ol, and 3,3,7-trihydroxy-3a-methoxy-5,6,7-trimethyl-6,7a-dihydro-5 H-furo[3,2-b]pyran-2-one with PTGS2, with 3,3,7-trihydroxy-3a-methoxy-5,6,7-trimethyl-6,7a-dihydro-5 H-furo[3,2-b]pyran-2-one exhibiting the highest binding affinity (–6.9 kcal/mol). For validation, a known standard inhibitor (Donepezil) was docked under identical conditions, showing a higher binding affinity (− 9.6 kcal/mol), thereby confirming the reliability of the docking protocol. This study provides the first systematic computational evidence supporting Artemia franciscana as a promising marine source of neuroprotective compounds. The identified molecules and targets offer a theoretical basis for future experimental validation and potential therapeutic exploration in Alzheimer’s disease.