ArticleBioinformation2025
Molecular docking analysis of pyrrole derivatives with the human epidermal growth factor receptor 2: Combating breast cancer.
Article in Bioinformation, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Breast cancer is a heterogenous disease and one of the leading causes of malignancy-related death in women. Synthetic pyrrole derivative of SR9009 has cytotoxic activity and hence it is attention to document virtual screening of SR9009 against HER2 target protein of breast cancer. A molecular docking result shows that SR9009 has higher binding affinity towards HER2 targeted protein. Molecular Dynamics results shows that SR9009 has higher binding energy for HER2 + SR9009 complex found to be -158.436 +/- 11.495 kJ/mol compared to HER2 + Trastuzumab complex found to be -134.772 +/- 19.859 kJ/mol. Hence SR9009 is clinical candidate molecule for targeting HER2 based on Molecular Docking and Molecular Dynamics studies for anti-breast cancer activity.
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