{
  "abstract": "Objective\n\nTo advance mechanism-driven optimization of traditional Chinese medicine (TCM) formulas for modern drug development, a computation assisted strategy integrating multiple reporter assays with network topology analysis was proposed. The strategy was applied to simplify Xuanfei Baidu Formula (XFBD), a clinically approved anti-severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), to generate the optimized Liuwei Kangguan Formula (LWKG).Methods\n\nAn integrated transcriptomic analysis of public corona virus disease 2019 (COVID-19) datasets was applied to identify core targets. Reporter models evaluating these targets were established and evaluated through time-sequential agonist exposure and chemical interferences. These models were then used to screen for active components in XFBD, based on which a formula-herb-compound tripartite network was constructed and analyzed with seven topological algorithms. The prioritized nodes guided the formulation of the optimized preparation, LWKG. LWKG was then evaluated through chemical profiling and pharmacological experiments.Results\n\nTranscriptomic analysis identified nuclear factor-κB (NF-κB), activator protein-1 (AP-1), and interferon-stimulated response element (ISRE) as key transcriptional regulators mediating anti-SARS-CoV-2 immune responses. Triple reporter models were then constructed, which demonstrated temporal activation and crosstalk among the three pathways. Subsequently, 20 serum-available compounds and nine herbal extracts were identified as potential active substances from 77 tested substances of XFBD, and six core components were prioritized to prepare LWKG. LWKG retained 62.1% of phytochemical features in XFBD. Besides, it demonstrated pharmacological activities in modulating antiviral innate immunity, inhibiting replication of SARS-CoV-2 subtypes, and alleviating pneumonia in SARS-CoV-2 or human coronavirus OC43 (HCoV-OC43) infected mice.Conclusion\n\nThrough our strategy the composition of XFBD was simplified while maintaining immunomodulatory and antiviral efficacy. This study provided a feasible framework combining wet-lab and in silico experiments for optimizing TCM formulas.",
  "abstract_shown": true,
  "affiliations": [
    "Pharmaceutical Informatics Institute, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, China.",
    "State Key Laboratory of Respiratory Disease, National Clinical Research Center for Respiratory Disease, Guangzhou Institute of Respiratory Health, the First Affiliated Hospital of Guangzhou Medical University, Guangzhou 510120, China.",
    "Hangzhou Institute for Food and Drug Control, Hangzhou 310022, China.",
    "Institute of Chinese Materia Medica, China Academy of Chinese Medical Sciences, Beijing 100029, China."
  ],
  "article_type": "research article",
  "arxiv": null,
  "author_total": 7,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Sijia Yu"
    },
    {
      "affs": [
        1
      ],
      "name": "Bin Liu"
    },
    {
      "affs": [
        1
      ],
      "name": "Xuanxuan Li"
    },
    {
      "affs": [
        2
      ],
      "name": "Guofang Shen"
    },
    {
      "affs": [
        3
      ],
      "name": "Ronghua Zhao"
    },
    {
      "affs": [
        1
      ],
      "name": "Qinhai Ma"
    },
    {
      "affs": [
        0
      ],
      "name": "Yi Wang"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/3w68pph4t9y26.bib",
  "cited_by": 0,
  "doi": "10.1016/j.chmed.2026.08.019",
  "fulltext_url": "https://europepmc.org/articles/PMC13712434",
  "id": "3w68pph4t9y26",
  "issns": [
    "1674-6384",
    "2589-3610"
  ],
  "landing_url": "https://europepmc.org/article/MED/42948775",
  "language": "eng",
  "licence": "CC-BY-NC-ND",
  "licence_label": "CC BY-NC-ND",
  "licence_source": "article",
  "licence_url": "https://creativecommons.org/licenses/by-nc-nd/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "heading",
      "Original Article"
    ],
    [
      "openalex",
      "2707|Traditional Chinese Medicine Analysis"
    ]
  ],
  "openalex": "W7204596218",
  "pdf_url": "https://europepmc.org/articles/PMC13712434?pdf=render",
  "pmcid": "PMC13712434",
  "pmid": "42948775",
  "published": "2026-09-04",
  "publisher": "Elsevier",
  "ris": "https://research.draconitic.com/paper/3w68pph4t9y26.ris",
  "sources": [
    {
      "first_seen": "2026-10-31T00:20:35Z",
      "native_id": "MED:42948775",
      "source": "europepmc",
      "url": "https://europepmc.org/article/MED/42948775"
    },
    {
      "first_seen": "2026-10-31T12:23:00Z",
      "native_id": "PMC13712434",
      "source": "pmc",
      "url": "https://doi.org/10.1016/j.chmed.2026.08.019"
    }
  ],
  "subjects": [
    {
      "field": "medicine",
      "origin": "openalex:2707|Traditional Chinese Medicine Analysis",
      "subfield": "general"
    }
  ],
  "title": "Liuwei Kangguan Formula: Mechanism-driven and computation-assisted optimization from Xuanfei Baidu Formula for combating SARS-CoV-2 infection.",
  "title_text": "Liuwei Kangguan Formula: Mechanism-driven and computation-assisted optimization from Xuanfei Baidu Formula for combating SARS-CoV-2 infection.",
  "type": "peer-reviewed",
  "updated_at": "2026-10-31T12:23:00Z",
  "url": "https://research.draconitic.com/paper/3w68pph4t9y26",
  "venue": "Chinese herbal medicines",
  "versions": []
}