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Peer-reviewedCC BY-NCRSC advances

Reactive molecular dynamics insights into oxidation-induced degradation of ofloxacin and toxicity assessment of its transformation products

  • Otamurot Rajabov1,2
  • Davronjon Abduvokhidov3,4
  • Annemie Bogaerts5
  • Maksudbek Yusupov3,6,7
7 affiliations
  1. 1Arifov Institute of Ion-Plasma and Laser Technologies, Academy of Sciences of Uzbekistan 100125 Tashkent Uzbekistan
  2. 2Tashkent International University of Education 100207 Tashkent Uzbekistan
  3. 3Institute of Fundamental and Applied Research, National Research University TIIAME 100000 Tashkent Uzbekistan
  4. 4Laboratory of Experimental Biophysics, Centre for Advanced Technologies Tashkent 100174 Uzbekistan
  5. 5Plasma Lab for Applications in Sustainability and Medicine – ANTwerp (PLASMANT), Center of Excellence PLASMA, University of Antwerp 2020 Antwerp Belgium
  6. 6School of Engineering, Central Asian University 111221 Tashkent Uzbekistan
  7. 7Tashkent State Technical University 100095 Tashkent Uzbekistan
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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.

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Cite

BibTeXRIS
BibTeX
@article{rajabov2026reactive,
  title = {{Reactive molecular dynamics insights into oxidation-induced degradation of ofloxacin and toxicity assessment of its transformation products}},
  author = {Otamurot Rajabov and Davronjon Abduvokhidov and Annemie Bogaerts and Maksudbek Yusupov},
  journal = {RSC advances},
  year = {2026},
  month = nov,
  doi = {10.1039/d6ra06710g},
  url = {https://europepmc.org/article/PMC/PMC13729865},
  note = {CC BY-NC},
}
RIS
TY  - JOUR
TI  - Reactive molecular dynamics insights into oxidation-induced degradation of ofloxacin and toxicity assessment of its transformation products
AU  - Otamurot Rajabov
AU  - Davronjon Abduvokhidov
AU  - Annemie Bogaerts
AU  - Maksudbek Yusupov
PY  - 2026
DA  - 2026/11/03
JO  - RSC advances
DO  - 10.1039/d6ra06710g
UR  - https://europepmc.org/article/PMC/PMC13729865
AB  - 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.
SN  - 2046-2069
ER  -