HPLC–LC-MS/MS-Guided Characterization and Molecular Docking of Sargassum aquifolium and Galaxaura rugosa Metabolites as Promising Neuroprotective Agents in Alzheimer’s Disease | ||
| Egyptian Journal of Chemistry | ||
| Articles in Press, Accepted Manuscript, Available Online from 14 September 2025 | ||
| Document Type: Original Article | ||
| DOI: 10.21608/ejchem.2025.412256.12166 | ||
| Authors | ||
| Asmaa Samy1; Abdel Nasser B. Singab2; Ataa Said3; Omayma Eldahshan4; Nada Mostafa5; Asmaa Abulnaser6; Mohamed Elnaggar7; ahmed abd elkader elrashedy8; Amal El-Feky* 9 | ||
| 1National Research Centre ,Cairo, Egypt, Pharmacognosy department | ||
| 2Ain Shams University, EGYPT | ||
| 3Pharmacognosy Department, Pharmaceutical Science Division, National Research Centre, | ||
| 4Pharmacognosy dept, Faculty of Pharmacy, Ain Shams University, Cairo, Egypt | ||
| 5Pharmacognosy Department, Faculty of Pharmacy, Ain Shams University. Cario, Egypt | ||
| 6national research centre | ||
| 7Department of pharmacognosy, Faculty of pharmacy, Ain Shams University, Cairo | ||
| 8Natural and Microbial chemistry Department , National Research Center (NRC), Egypt | ||
| 9Pharmacognosy Department, Pharmaceutical and Drug Industries Research Division, National Research Centre. | ||
| Abstract | ||
| Background: The phytochemical diversity and neuroprotective potential of S. aquifolium and G. rugosa remain insufficiently characterized. This study aimed to investigate the bioactive constituents of their methanolic extracts and evaluate their relevance in Alzheimer’s disease (AD) therapy through integrated phytochemical and computational analyses. Methods and Results: HPLC and LC–MS/MS profiling revealed a total of 44 metabolites in S. aquifolium, including 16 flavonoids, 12 phenolic acids, 2 lignans, 2 fatty acids, 1 anthocyanin, and 11 compounds belonging to terpenoids, sterols, and alkaloids. In G. rugosa, 47 compounds were identified, comprising 16 flavonoids, 4 phenolic acids, 2 lignans, 5 fatty acids, 3 anthocyanins, 3 amino acids, 2 chlorophyll derivatives, and 12 metabolites mainly classified as terpenoids, sterols, and alkaloids. Notably, 3,7-dimethylquercetin was isolated from S. aquifolium, while sativanone and 3-sinapoylquinic acid were isolated from G. rugosa. Both extracts exhibited significant modulatory effects on AD-related pathological condition, including amyloid aggregation, oxidative stress, neuroinflammatory mediators, and neurotransmitter imbalances. Histopathological examination of the hippocampus confirmed these biochemical findings. Furthermore, molecular docking and dynamic simulation studies demonstrated strong and stable interactions between 3-sinapoylquinic acid, sativanone, and key AD-related molecular targets, supported by favorable binding affinities and hydrogen bonding patterns. Conclusion: The results highlight S. aquifolium and G. rugosa as promising sources of neuroactive metabolites with potential utility in Alzheimer’s disease intervention. These findings provide a molecular basis for the future development of marine-derived natural therapeutics targeting neurodegenerative disorders. | ||
| Keywords | ||
| Sargassum aquifolium; Galaxaura rugosa; Phenolics; Alzheimer’s disease; Molecular docking | ||
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