{
  "abstract": "Monoamine oxidase B (MAO-B) is a clinically validated target in Parkinson’s disease (PD), but docking rank alone is insufficient to establish a CNS-directed inhibitor. We integrated MAOB-related pathway context, domain-resolved structural annotation, GNINA virtual screening, predicted blood–brain barrier (BBB) permeation, molecular dynamics (MD), density functional theory (DFT) and ADMET assessment to nominate hypothesis-stage computational candidates. A pharmacophore-derived input collection 2870 entries was subjected to virtual screening; a curated BBB-positive, favorable Vina/CNN-affinity shortlist yielded PubChem CIDs 143667968, 42876521 and 1232631. The three candidates had similar reported GNINA scores. In single 100 ns MD trajectories, CID 42876521 displayed frequent protein–ligand hydrogen bonds, whereas CID 143667968 displayed almost none and reduced aromatic-cage fluctuation. CID 143667968 also had the smallest gas-phase HOMO–LUMO gap. All three compounds carried predicted mutagenicity, carcinogenicity and hERG alerts. CID 42876521 is therefore prioritized for validation, CID 143667968 is retained as a complementary hypothesis and CID 1232631 as a backup scaffold. These results define a preliminary, multi-parameter prioritization framework.",
  "abstract_shown": true,
  "affiliations": [
    "Department of Biophysics, Faculty of Science, Cairo University, Giza 12613, Egypt",
    "Medical Biophysics Division, Physics Department, Faculty of Science, Helwan University, Cairo 11829, Egypt",
    "Biotechnology and Genetic Engineering Department, Faculty of Science, Helwan National University, Cairo 11829, Egypt",
    "Department of Chemistry, College of Science, Jouf University, Sakaka, Al-Jouf 72388, Saudi Arabia",
    "Molecular Biology and Biotechnology Department, School of Biotechnology, Badr University in Cairo, Badr City 11829, Egypt",
    "Unit of Scientific Research, Applied College, Qassim University, Buraydah 51452, Saudi Arabia",
    "Chemistry Department, Faculty of Science, Zagazig University, Zagazig 44519, Egypt",
    "Faculty of Engineering Technology, Elsewedy University of Technology–Polytechnic Egypt, Cairo 7060010, Egypt"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 7,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Ibrahim Khater"
    },
    {
      "affs": [
        1,
        2
      ],
      "name": "Seifeldin Elabed",
      "orcid": "0009-0008-8043-3098"
    },
    {
      "affs": [
        3
      ],
      "name": "Modather F. Hussein",
      "orcid": "0000-0003-3664-2745"
    },
    {
      "affs": [
        4
      ],
      "name": "Khaled M. Alam-Eldein",
      "orcid": "0009-0002-1140-8338"
    },
    {
      "affs": [
        5
      ],
      "name": "Ahmed A. Aly"
    },
    {
      "affs": [
        6
      ],
      "name": "Somaia G. Hamada"
    },
    {
      "affs": [
        7
      ],
      "name": "Ahmed T. Elhendawy",
      "orcid": "0009-0003-8815-2542"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/730afc5yb91nd.bib",
  "cited_by": 0,
  "doi": "10.3390/ijms27219781",
  "fulltext_url": null,
  "id": "730afc5yb91nd",
  "issns": [
    "1422-0067"
  ],
  "landing_url": "https://www.mdpi.com/1422-0067/27/21/9781",
  "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": null,
  "pdf_url": null,
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-30",
  "publisher": "MDPI AG",
  "ris": "https://research.draconitic.com/paper/730afc5yb91nd.ris",
  "sources": [
    {
      "first_seen": "2026-10-31T00:20:54Z",
      "native_id": "10.3390/ijms27219781",
      "source": "crossref",
      "url": "https://www.mdpi.com/1422-0067/27/21/9781"
    }
  ],
  "subjects": [
    {
      "field": "biochemistry",
      "origin": "issn:1422-0067",
      "subfield": "general"
    }
  ],
  "title": "Virtual Screening–Derived Computational Lead Candidates for MAO-B Inhibition in Parkinson’s Disease: Pathway-Informed Docking, Molecular Dynamics, DFT and ADMET Evaluation",
  "title_text": "Virtual Screening–Derived Computational Lead Candidates for MAO-B Inhibition in Parkinson’s Disease: Pathway-Informed Docking, Molecular Dynamics, DFT and ADMET Evaluation",
  "type": "peer-reviewed",
  "updated_at": "2026-11-01T00:20:52Z",
  "url": "https://research.draconitic.com/paper/730afc5yb91nd",
  "venue": "International Journal of Molecular Sciences",
  "versions": []
}