Targeting Breast Cancer: A Journey from Design to Dynamics - Belghalia, Etibaria;Sbai, Abdelouahid;Bouachrine, Mohammed
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This book explores the contribution of computational methods in the search for targeted breast cancer therapies. It focuses on three key receptors: estrogen receptor alpha (ER ), human epidermal growth factor receptor 2 (HER2), and epidermal growth factor receptor (EGFR). Two chemical families, pyrazole-benzimidazole derivatives and Baloxavir analogs, were evaluated through QSAR modeling, molecular docking, ADMET predictions, and molecular dynamics simulations. The first study identified two compounds with strong binding affinity and favorable pharmacokinetic properties. The second revealed…mehr

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Produktbeschreibung
This book explores the contribution of computational methods in the search for targeted breast cancer therapies. It focuses on three key receptors: estrogen receptor alpha (ER ), human epidermal growth factor receptor 2 (HER2), and epidermal growth factor receptor (EGFR). Two chemical families, pyrazole-benzimidazole derivatives and Baloxavir analogs, were evaluated through QSAR modeling, molecular docking, ADMET predictions, and molecular dynamics simulations. The first study identified two compounds with strong binding affinity and favorable pharmacokinetic properties. The second revealed several Baloxavir derivatives with promising multi-target activity, including one lead compound showing stable interactions with all three receptors. These results highlight the potential of in silico techniques in early-stage drug discovery and provide a foundation for further biological validation, supporting the development of more effective and personalized treatments for breast cancer.
Autorenporträt
E. Belghalia is a researcher in computational chemistry with a focus on breast cancer. Her work explores the in silico identification of bioactive compounds targeting key receptors such as ER¿, HER2, and EGFR. She has authored four scientific publications involving molecular docking, molecular dynamics simulations, ADMET profiling, etc.