{
  "abstract": "The persistence and bioactivity of fluoroquinolone antibiotics in aquatic environments pose significant ecological and public health risks. In this study, the degradation mechanisms of ofloxacin (OFX) upon oxidation, such as by cold atmospheric plasma (CAP) treatment, were investigated using reactive molecular dynamics simulations within the density functional tight-binding framework, and the associated detoxification behavior was evaluated using quantitative structure–activity relationship (QSAR)-based toxicity assessment. Atomic oxygen (O), a dominant CAP-generated reactive species, was employed as a model oxidant to elucidate molecular-scale transformation pathways. Two oxidation regimes, corresponding to low and high (plasma) oxidation doses, were examined: non-consecutive and consecutive O atom impacts. Non-consecutive oxidation primarily induces isolated hydroxylation and hydrogen abstraction events, resulting in limited structural disruption and minimal reduction in predicted toxicity. In contrast, consecutive O atom exposure triggers cumulative oxidation characterized by repeated hydroxylation, hydrogen abstraction, heterocyclic ring opening, molecular fragmentation, and in one of the five simulated sequences, defluorination. Cleavage of the C–F bond proceeds via an indirect, multistep mechanism involving electronic redistribution and structural relaxation. QSAR-based toxicity predictions reveal a progressive detoxification trend under consecutive oxidation: whereas early intermediates retain toxic and mutagenic characteristics, advanced-stage products exhibit markedly reduced acute aquatic toxicity, lower bioconcentration potential and, where predictable, suppressed mutagenicity. Where it occurs, defluorination eliminates the pharmacophoric functionality of OFX and facilitates subsequent oxidative fragmentation. These findings demonstrate that sustained oxidative exposure is essential for effective (plasma-driven) detoxification of fluoroquinolone antibiotics and provide atomistic insights for optimizing (plasma-based) advanced oxidation processes in wastewater treatment.",
  "abstract_shown": true,
  "affiliations": [
    "Arifov Institute of Ion-Plasma and Laser Technologies, Academy of Sciences of Uzbekistan 100125 Tashkent Uzbekistan",
    "Tashkent International University of Education 100207 Tashkent Uzbekistan",
    "Institute of Fundamental and Applied Research, National Research University TIIAME 100000 Tashkent Uzbekistan",
    "Laboratory of Experimental Biophysics, Centre for Advanced Technologies Tashkent 100174 Uzbekistan",
    "Plasma Lab for Applications in Sustainability and Medicine – ANTwerp (PLASMANT), Center of Excellence PLASMA, University of Antwerp 2020 Antwerp Belgium",
    "School of Engineering, Central Asian University 111221 Tashkent Uzbekistan",
    "Tashkent State Technical University 100095 Tashkent Uzbekistan"
  ],
  "article_type": "research article",
  "arxiv": null,
  "author_total": 4,
  "authors": [
    {
      "affs": [
        0,
        1
      ],
      "name": "Otamurot Rajabov",
      "orcid": "0009-0008-7765-4658"
    },
    {
      "affs": [
        2,
        3
      ],
      "name": "Davronjon Abduvokhidov",
      "orcid": "0009-0007-3695-0437"
    },
    {
      "affs": [
        4
      ],
      "name": "Annemie Bogaerts",
      "orcid": "0000-0001-9875-6460"
    },
    {
      "affs": [
        2,
        5,
        6
      ],
      "name": "Maksudbek Yusupov",
      "orcid": "0000-0003-4591-858X"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/dmz7qw1zf7hkh.bib",
  "cited_by": 0,
  "doi": "10.1039/d6ra06710g",
  "fulltext_url": "https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13729865/?tool=EBI",
  "id": "dmz7qw1zf7hkh",
  "issns": [
    "2046-2069"
  ],
  "landing_url": "https://europepmc.org/article/PMC/PMC13729865",
  "language": "eng",
  "licence": "CC-BY-NC",
  "licence_label": "CC BY-NC",
  "licence_source": "article",
  "licence_url": "https://creativecommons.org/licenses/by-nc/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "heading",
      "Chemistry"
    ],
    [
      "openalex",
      "2312|Advanced oxidation water treatment"
    ]
  ],
  "openalex": "W7225190355",
  "pdf_url": "https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13729865/pdf/?tool=EBI",
  "pmcid": "PMC13729865",
  "pmid": "42979204",
  "published": "2026-11-03",
  "publisher": "Royal Society of Chemistry",
  "ris": "https://research.draconitic.com/paper/dmz7qw1zf7hkh.ris",
  "sources": [
    {
      "first_seen": "2026-11-04T15:20:45Z",
      "native_id": "PMC:PMC13729865",
      "source": "europepmc",
      "url": "https://europepmc.org/article/PMC/PMC13729865"
    },
    {
      "first_seen": "2026-11-07T12:22:35Z",
      "native_id": "PMC13729865",
      "source": "pmc",
      "url": "https://doi.org/10.1039/d6ra06710g"
    }
  ],
  "subjects": [
    {
      "field": "earth",
      "origin": "openalex:2312|Advanced oxidation water treatment",
      "subfield": "hydrology-soils"
    }
  ],
  "title": "Reactive molecular dynamics insights into oxidation-induced degradation of ofloxacin and toxicity assessment of its transformation products",
  "title_text": "Reactive molecular dynamics insights into oxidation-induced degradation of ofloxacin and toxicity assessment of its transformation products",
  "type": "peer-reviewed",
  "updated_at": "2026-11-07T12:22:35Z",
  "url": "https://research.draconitic.com/paper/dmz7qw1zf7hkh",
  "venue": "RSC advances",
  "versions": []
}