{
  "abstract": "Type 2 diabetes mellitus (T2DM) remains a major global health burden, and inhibition of pancreatic alpha-amylase is an established strategy for limiting postprandial hyperglycaemia. Enantia chlorantha stem bark is widely used in Nigerian ethnomedicine, but its alpha-amylase-inhibitory phytoconstituents have not been characterised at the molecular level. This study applied structure-based computational screening to identify candidate alpha-amylase inhibitors from E. chlorantha stem bark, using a previously reported GC-MS phytochemical profile of a carbonated stem-bark extract as the source of the screened ligand library. The GC-MS-identified constituents were docked against human pancreatic alpha-amylase (PDB ID: 1B2Y) using Glide, followed by induced fit docking (IFD) of the top-ranked hits and ADMET prediction (SwissADME, ProTox-III). Neoisolongifolene-8-ol emerged as the most promising hit, with a docking score of −6.201 kcal/mol. To assess the physical plausibility of this predicted interaction, a 10 ns all-atom molecular dynamics (MD) simulation of the enzyme–Neoisolongifolene-8-ol complex was performed in GROMACS 2024.5 with the CHARMM36m force field. The complex remained conformationally stable throughout the simulation (mean backbone RMSD = 1.17 ± 0.13 Å; mean radius of gyration = 2.352 ± 0.008 nm), with a well-maintained intramolecular hydrogen-bonding network (384.8 ± 8.7 bonds) and narrow solvent-accessible surface area fluctuation (201.5 ± 2.4 nm2). The ligand hydroxyl group formed a persistent hydrogen bond with the active-site residue His305, and principal component analysis indicated smooth, non-oscillatory conformational sampling consistent with a stable binding mode. These findings provide converging docking- and dynamics-level evidence that Neoisolongifolene-8-ol is a computationally predicted, structurally stable ligand of pancreatic alpha-amylase. As a purely in silico prediction, this finding does not establish therapeutic efficacy; in vitro kinetic and in vivo validation of this and related E. chlorantha stem bark constituents remain necessary before any candidate can be considered for T2DM management.",
  "abstract_shown": true,
  "affiliations": [
    "Federal College of Veterinary and Medical Laboratory Technology Vom",
    "Federal University of Medical Sciences",
    "West African Centre for Cell Biology of Infectious Pathogens (WACCBIP",
    "University of Ghana",
    "National Veterinary Research Institute (NVRI"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 5,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Olumuyiwa Mark ADU",
      "orcid": "0000-0003-3083-5933"
    },
    {
      "affs": [
        0
      ],
      "name": "Gabriel Akinwale SOTADE"
    },
    {
      "affs": [
        1
      ],
      "name": "Titilayo JOHNSON"
    },
    {
      "affs": [
        2,
        3
      ],
      "name": "Gbolahan ODUSELU"
    },
    {
      "affs": [
        4
      ],
      "name": "Matthew Egbono OTOR"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/dpvf8s5d09h1w.bib",
  "cited_by": 0,
  "doi": "10.26434/chemrxiv.15010539/v1",
  "fulltext_url": null,
  "id": "dpvf8s5d09h1w",
  "issns": [],
  "landing_url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010539/v1",
  "language": null,
  "licence": "CC-BY",
  "licence_label": "CC BY",
  "licence_source": "journal",
  "licence_url": "https://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "openalex",
      "2712|Natural Antidiabetic Agents Studies"
    ]
  ],
  "openalex": "W7222290036",
  "pdf_url": "https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15010539/v1",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-15",
  "publisher": "American Chemical Society (ACS)",
  "ris": "https://research.draconitic.com/paper/dpvf8s5d09h1w.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:24Z",
      "native_id": "10.26434/chemrxiv.15010539",
      "source": "chemrxiv",
      "url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010539/v1"
    }
  ],
  "subjects": [
    {
      "field": "medicine",
      "origin": "openalex:2712|Natural Antidiabetic Agents Studies",
      "subfield": "endocrinology-metabolism"
    }
  ],
  "title": "Structure-Based Virtual Screening of Enantia chlorantha Stem Bark Constituents Reveals Candidate Pancreatic Alpha-Amylase Inhibitors",
  "title_text": "Structure-Based Virtual Screening of Enantia chlorantha Stem Bark Constituents Reveals Candidate Pancreatic Alpha-Amylase Inhibitors",
  "type": "preprint",
  "updated_at": "2026-10-30T12:17:24Z",
  "url": "https://research.draconitic.com/paper/dpvf8s5d09h1w",
  "venue": "ChemRxiv",
  "versions": []
}