{
  "abstract": "Excoecaria agallocha L. is a medicinally important mangrove species containing diverse secondary metabolites with potential antioxidant, anti-inflammatory, and neuroprotective activities. This study investigated the multifunctional biological potential of E. agallocha leaves using petroleum ether, chloroform, ethyl acetate, methanol, and aqueous extracts. Preliminary phytochemical screening revealed a solvent-dependent distribution of constituents, while total phenolic and flavonoid contents were quantified in the methanolic and aqueous extracts. Antioxidant activity was evaluated using DPPH radical-scavenging and ferric-reducing antioxidant power (FRAP) assays, while anti-inflammatory activity was assessed using protein-denaturation and COX-2 inhibition assays, with aspirin and celecoxib as reference standards, respectively. Cytotoxicity of the methanolic and aqueous extracts was evaluated in L929 normal fibroblasts, and neuroprotective activity was assessed in SK-N-SH neuroblastoma cells exposed to trimethyltin (TMT), with the aqueous extract administered 1 h before TMT exposure. Apoptotic changes were evaluated using acridine orange/ethidium bromide (AO/EB) dual-fluorescence staining. Acetylcholinesterase (AChE) inhibition was determined using galantamine as the reference inhibitor. LC–MS was employed for putative metabolite profiling of the aqueous extract, followed by AChE-targeted molecular docking of selected identified compounds against human acetylcholinesterase (AChE; PDB ID 7E3D) and ProTox-II-based in silico toxicity prediction. The aqueous extract showed the highest total phenolic (717.81 µg/g) and flavonoid (485.16 µg/g) contents compared with the methanolic extract (562.43 and 334.00 µg/g, respectively) and demonstrated the strongest DPPH radical-scavenging activity among the extracts (IC50 = 115.49 µg/mL) together with a marked ferric-reducing capacity. The aqueous extract also exhibited pronounced COX-2 inhibition (IC50 = 39.77 µg/mL), whereas the methanolic extract showed greater inhibition of protein denaturation (IC50 = 138.89 µg/mL). The aqueous extract displayed relatively low cytotoxicity toward L929 cells and markedly attenuated TMT-induced toxicity in SK-N-SH cells, with the greatest protection observed at the lowest pre-treatment concentration (20 µg/mL; 92.14 ± 1.77% cell viability versus 16.92 ± 1.55% with TMT alone). AChE inhibition by the aqueous extract increased concentration-dependently, with an IC50 of 55.64 µg/mL. Consistent with these findings, AO/EB staining demonstrated an increased proportion of viable cells and reduced apoptotic cell populations following aqueous-extract pre-treatment. LC–MS profiling revealed a chemically diverse array of putatively identified metabolites. AChE-targeted molecular docking putatively identified 6-hydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one and daidzein showed comparatively favorable docking profiles together with Class 5 predicted toxicity. Collectively, the present findings demonstrate that E. agallocha leaf extracts possess measurable antioxidant, anti-inflammatory, cholinesterase-inhibitory, and neuroprotective-related activities under the experimental conditions investigated, with the aqueous extract showing comparatively pronounced activity. These findings provide preliminary experimental and computational evidence supporting further bioassay-guided isolation, experimental validation of individual compounds, mechanistic studies, and in vivo evaluation to determine the neuroprotective potential and biological relevance of E. agallocha.",
  "abstract_shown": true,
  "affiliations": [
    "Department of Pharmacology and Toxicology, College of Pharmacy, Jazan University, Jazan 45142, Saudi Arabia"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 1,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Ayed A. Alshamrani",
      "orcid": "0000-0003-2384-943X"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/cw8q9wk47dkt9.bib",
  "cited_by": 0,
  "doi": "10.3390/molecules31203632",
  "fulltext_url": null,
  "id": "cw8q9wk47dkt9",
  "issns": [
    "1420-3049"
  ],
  "landing_url": "https://www.mdpi.com/1420-3049/31/20/3632",
  "language": null,
  "licence": "CC-BY-4.0",
  "licence_label": "CC BY 4.0",
  "licence_source": "article",
  "licence_url": "https://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "openalex",
      "1110|Medicinal Plant Research"
    ]
  ],
  "openalex": "W7221569986",
  "pdf_url": null,
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-12",
  "publisher": "MDPI AG",
  "ris": "https://research.draconitic.com/paper/cw8q9wk47dkt9.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:18:42Z",
      "native_id": "10.3390/molecules31203632",
      "source": "crossref",
      "url": "https://www.mdpi.com/1420-3049/31/20/3632"
    }
  ],
  "subjects": [
    {
      "field": "biology",
      "origin": "openalex:1110|Medicinal Plant Research",
      "subfield": "plant-biology"
    }
  ],
  "title": "LC–MS-Based Metabolomic Profiling of Excoecaria agallocha Leaf Extract: Integrated Antioxidant, Anti-Inflammatory, Cholinesterase Inhibitory and Neuroprotective Evaluation with AChE-Targeted Molecular Docking",
  "title_text": "LC–MS-Based Metabolomic Profiling of Excoecaria agallocha Leaf Extract: Integrated Antioxidant, Anti-Inflammatory, Cholinesterase Inhibitory and Neuroprotective Evaluation with AChE-Targeted Molecular Docking",
  "type": "peer-reviewed",
  "updated_at": "2026-10-30T12:18:42Z",
  "url": "https://research.draconitic.com/paper/cw8q9wk47dkt9",
  "venue": "Molecules",
  "versions": []
}