Design, Synthesis, and In-Silico Analysis of Thiazole-Embedded Schiff Base Derivatives for Breast Cancer Therapeutic Potential

Thiazole-derived Schiff base compounds possess significant pharmacological properties, influencing various enzymes in metabolic pathways and exhibiting antibacterial, antifungal, anti-inflammatory, antioxidant, and antiproliferative activities. This study delves into the synthesis, characterization, and in-silico analysis of ten thiazole-embedded Schiff base derivatives (TZ1-10), benchmarking them against five Food and Drug Administration (FDA)-approved breast cancer drugs. Molecular docking against multiple therapeutic targets related to fatty acid synthase and cell proliferation (PDB IDs: 4FX3, 4OAR, 3NUP, and 3ERT) alongside ADME and Lipinski rule assessments were conducted. Compounds TZ6 and TZ8 emerged as promising candidates with docking scores of -8.0 kcal/mol and -8.2 kcal/mol respectively against the 4FX3 protein. These findings contribute to a deeper understanding of thiazole-embedded Schiff base derivatives, showcasing their potential for future medicinal and scientific applications.