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<p>Trophoblast cell surface antigen-2 (Trop2) is a transmembrane glycoprotein that has been identified as a biomarker of triple negative breast cancer (TNBC). Current therapeutic strategies targeting Trop2 focus on antibody-drug conjugates (ADCs), while other types of conjugates have seen limited development due to the lack of high-affinity ligands. Herein, we constructed the Trop2-nanobody interaction model by deep learning server and molecular dynamics simulation. Several peptide ligands were designed based on fragments of nanobody binding site, one of which demonstrated binding affinity to Trop2. We believe that this study provides a promising candidate ligand for the development of Trop2-targeted peptide-drug conjugates (PDCs) and will contribute to expanding the diversity of Trop2-targeted cancer therapy.</p>

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Energy Decomposition-Driven Design of Trop2-Targeting Peptide

  • 期刊论文

  • 发表日期：

    2025年8月8日

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  • Yu-Chao Meng,
  • He Liu,
  • Bi-Shao Sun,
  • Hong-Yuan Liu,
  • Hong-Wei Li,
  • Qiu-Yu Liao,
  • Mouxin Huang,
  • Qin Ouyang

摘要

Trophoblast cell surface antigen-2 (Trop2) is a transmembrane glycoprotein that has been identified as a biomarker of triple negative breast cancer (TNBC). Current therapeutic strategies targeting Trop2 focus on antibody-drug conjugates (ADCs), while other types of conjugates have seen limited development due to the lack of high-affinity ligands. Herein, we constructed the Trop2-nanobody interaction model by deep learning server and molecular dynamics simulation. Several peptide ligands were designed based on fragments of nanobody binding site, one of which demonstrated binding affinity to Trop2. We believe that this study provides a promising candidate ligand for the development of Trop2-targeted peptide-drug conjugates (PDCs) and will contribute to expanding the diversity of Trop2-targeted cancer therapy.