Volume 35, Issue 252 (12-2025)
J Mazandaran Univ Med Sci 2025, 35(252): 32-44 |
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Azdoo S, Mokhtari S, Nezafat N, Vahedi F, Taheri-Anganeh M, Ahmadi K, et al . A Novel Immunotoxin Based on BmK AGAP Toxin for HER2-Positive Breast Cancer: An In Silico Study. J Mazandaran Univ Med Sci 2025; 35 (252) :32-44
URL: http://jmums.mazums.ac.ir/article-1-21969-en.html
URL: http://jmums.mazums.ac.ir/article-1-21969-en.html
Sadaf Azdoo 
, Samira Mokhtari , Navid Nezafat , Farzaneh Vahedi , Mortaza Taheri-Anganeh , Khadijeh Ahmadi , Mehdi Alizadeh , Seyyed Hossein Khatami , Mohamad Sabaghan , Rahmatollah Soltani , Vahid Zarezade , Ahmad Movahedpour , Hassan Ghasemi
, Samira Mokhtari , Navid Nezafat , Farzaneh Vahedi , Mortaza Taheri-Anganeh , Khadijeh Ahmadi , Mehdi Alizadeh , Seyyed Hossein Khatami , Mohamad Sabaghan , Rahmatollah Soltani , Vahid Zarezade , Ahmad Movahedpour , Hassan Ghasemi
Abstract: (224 Views)
Background and purpose: Breast cancer remains one of the leading causes of cancer-related deaths among women worldwide. The HER2 protein, an epidermal growth factor receptor, is overexpressed in approximately 25% of breast cancer cases, making it a key target for therapeutic strategies. Pertuzumab is a monoclonal antibody used in combination with trastuzumab and docetaxel for the treatment of metastatic HER2-positive breast cancer; it is also used in the same combination as a neoadjuvant in early HER2-positive breast cancer. BmK AGAP, a venom-derived protein, has also shown potential in inducing apoptosis in cancer cells, thereby expanding targeted treatment options.
Materials and methods: This theoretical study employed bioinformatics tools to design an immunotoxin combining a HER2-specific scFv with the BmK AGAP toxin, linked via a peptide linker. Comprehensive analyses were conducted to evaluate the construct's secondary structure, physicochemical properties, and solubility. Subsequently, the tertiary structure of the immunotoxin was modeled, refined, and analyzed. Protein-protein docking was performed to assess the binding affinity to the target receptor, and molecular dynamics simulations were carried out to evaluate the structural stability of the immunotoxin.
Results: The analytical findings suggest that the immunotoxin is a stable protein exhibiting an appropriate structural configuration and no allergenic characteristics. It demonstrates the ability to bind to the HER2 receptor. The synthesized protein molecule shows promise as an immunotoxin targeting HER2-positive breast cancer.
Conclusion: In addition to the favorable results obtained from bioinformatics studies, it is necessary to perform various immunological experiments in vitro and in vivo to confirm the effectiveness of the designed immunotoxin.
Materials and methods: This theoretical study employed bioinformatics tools to design an immunotoxin combining a HER2-specific scFv with the BmK AGAP toxin, linked via a peptide linker. Comprehensive analyses were conducted to evaluate the construct's secondary structure, physicochemical properties, and solubility. Subsequently, the tertiary structure of the immunotoxin was modeled, refined, and analyzed. Protein-protein docking was performed to assess the binding affinity to the target receptor, and molecular dynamics simulations were carried out to evaluate the structural stability of the immunotoxin.
Results: The analytical findings suggest that the immunotoxin is a stable protein exhibiting an appropriate structural configuration and no allergenic characteristics. It demonstrates the ability to bind to the HER2 receptor. The synthesized protein molecule shows promise as an immunotoxin targeting HER2-positive breast cancer.
Conclusion: In addition to the favorable results obtained from bioinformatics studies, it is necessary to perform various immunological experiments in vitro and in vivo to confirm the effectiveness of the designed immunotoxin.
Type of Study: Research(Original) |
Subject:
Biotechnology
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