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<p>Chlorothalonil (CTN), a Group 2B probable carcinogen classified by the International Agency for Research on Cancer (IARC) and persistent broad-spectrum fungicide, requires ultrasensitive on-site monitoring. Conventional empirical hapten design for CTN immunoassays fundamentally limits antibody sensitivity, while the electronic-conformational fusion strategy presented significantly boosts detection sensitivity. A sensitive colloidal-gold immunochromatographic assay (CG-ICA) via this pipeline has been developed: four rationally designed haptens were screened in silico, with Hapten-1 (0.89 conformational similarity to CTN) identified as optimal. The derived monoclonal antibody 2C4 exhibited a half-maximal inhibitory concentration (IC₅₀) of 0.36 ng mL⁻¹ and &lt; 0.01% cross-reactivity to 10 structural analogs in the buffer system, demonstrating excellent intrinsic binding performance and laying a solid foundation for subsequent on-site detection method development. AlphaFold3-based molecular docking first proposed a structurally plausible recognition model between CTN and the antibody. The established CG-ICA achieved a detection capability (CCβ) ≤ 120 ng g⁻¹ for the two tested vegetable matrices under the EU 2021/808 framework, which is compliant with the regulatory requirements of GB 2763 − 2021. The method showed 100% qualitative consistency with LC-MS/MS in the 20 tested real vegetable samples, supporting its reliability for on-site rapid screening. This workflow provides a quantitative design reference for hapten screening and antibody sensitivity improvement in small-molecule immunoassays.</p> Graphical Abstract <p></p>

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Electronic-conformational fusion hapten design boosts antibody sensitivity for chlorothalonil immunoassay

  • 期刊论文

  • 发表日期：

    2026年4月24日

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  • Yanting Liu,
  • Jiahong Chen,
  • Tian Guan,
  • Xianfei Chen,
  • Xiaoqin Yu,
  • Jingbing Xu,
  • Qiuhua Mo,
  • Bingzhi Wang,
  • Hongtao Lei,
  • Chengxian Guo

摘要

Chlorothalonil (CTN), a Group 2B probable carcinogen classified by the International Agency for Research on Cancer (IARC) and persistent broad-spectrum fungicide, requires ultrasensitive on-site monitoring. Conventional empirical hapten design for CTN immunoassays fundamentally limits antibody sensitivity, while the electronic-conformational fusion strategy presented significantly boosts detection sensitivity. A sensitive colloidal-gold immunochromatographic assay (CG-ICA) via this pipeline has been developed: four rationally designed haptens were screened in silico, with Hapten-1 (0.89 conformational similarity to CTN) identified as optimal. The derived monoclonal antibody 2C4 exhibited a half-maximal inhibitory concentration (IC₅₀) of 0.36 ng mL⁻¹ and < 0.01% cross-reactivity to 10 structural analogs in the buffer system, demonstrating excellent intrinsic binding performance and laying a solid foundation for subsequent on-site detection method development. AlphaFold3-based molecular docking first proposed a structurally plausible recognition model between CTN and the antibody. The established CG-ICA achieved a detection capability (CCβ) ≤ 120 ng g⁻¹ for the two tested vegetable matrices under the EU 2021/808 framework, which is compliant with the regulatory requirements of GB 2763 − 2021. The method showed 100% qualitative consistency with LC-MS/MS in the 20 tested real vegetable samples, supporting its reliability for on-site rapid screening. This workflow provides a quantitative design reference for hapten screening and antibody sensitivity improvement in small-molecule immunoassays.

Graphical Abstract