In Silico, the Potential Role of Camel Milk-Derived Proteins as an Anti-Breast Cancer Drug

Breast cancer remains a significant global health challenge, with a pressing need for the development of novel, effective, and targeted therapeutic interventions. In this study, we investigated the potential of camel milk-derived proteins—alpha-lactalbumin, alpha-S1-casein, alpha-S2-casein, beta-casein, kappa-casein, and lactotransferrin—as promising candidates for breast cancer therapy. To enhance their bioactivity and specificity, each protein was conjugated with natural ligands including caffeine, eriocitrin, honeybee constituents, and linalool. High-quality three-dimensional models of these camel milk proteins were generated using advanced computational tools such as SWISS-MODEL, I-TASSER, and MODELLER. Rigorous evolutionary analysis and model validation confirmed the structural integrity and suitability of the generated protein models for further exploration.Subsequently, molecular docking studies were performed to evaluate the binding affinity and specificity of the protein-ligand complexes against key breast cancer targets. The docking results revealed promising interactions with specific cancer-associated proteins, suggesting that these camel milk proteins could serve as effective ligands for targeted breast cancer therapy. In addition to docking studies, molecular dynamics (MD) simulations were conducted to assess the stability and conformational dynamics of the protein-ligand complexes over time. These simulations provided deeper insights into the interactions at the atomic level, highlighting the potential stability and efficacy of the proposed therapeutic agents.The computational findings from this study pave the way for the design of novel, bioactive protein-ligand complexes with high potential for targeted breast cancer therapy. Further experimental validation is needed to confirm the therapeutic efficacy of the identified candidates.