Thiazole Schiff Bases as Potential Breast Cancer Drugs Through Design, Synthesis, and In Silico Analysis

In this study, a series of thiazole-embedded Schiff base derivatives (TZ1-10) were investigated for their therapeutic potential against breast cancer, with TZ1-3 synthesized and TZ4-10 designed for comparative _in-silico_ evaluation. Computational analyses, including Density Functional Theory (DFT) and molecular docking studies, revealed key electronic properties and binding affinities. The compounds exhibited HOMO-LUMO energy gaps indicating chemical stability, with TZ6 and TZ8 showing the most favorable values. ADMET profiling confirmed high bioavailability and low toxicity, with TZ6 and TZ8 showing ideal drug-likeness, positioning them as promising candidates for breast cancer therapeutics. Notably, TZ8 demonstrated a competitive binding affinity of -8.2 kcal/mol to the estrogen receptor (4FX3), comparable to FDA-approved drugs. These insights into stability, reactivity, and binding interactions provide a basis for future experimental validation, advancing the development of targeted cancer treatments with minimized adverse effects.