The current research investigates the green and efficient water extract of banana peel (WEB) mediated synthesis of thiazole derivatives and their anticancer activity against the MCF-7 breast cancer cell line. A total ten novel thiazole derivatives were synthesized by green protocol and characterized by FT-IR, 1H NMR and 13C NMR spectroscopic methods confirming the successful synthesis of the desired thiazole derivatives. The synthesis protocol accommodates a range of aryl and halogen substitutions, allowing for flexibility in compound design and resulting in high yields (75-88%) across diverse derivatives. Compound 4e, bearing a methoxy group, emerged as the most potent candidate with an IC50 of 11.03 ± 1.047 µM, while compound 4c, featuring a chlorine substituent, also showed strong activity with an IC50 of 13.36 ± 1.21 µM. The structure-activity relationship (SAR) analysis indicated that both electron-donating and electron-withdrawing groups significantly influence anticancer potency. Molecular docking studies with EGFR revealed that compound 4e has the highest binding affinity, with a docking score of -6.98 kcal/mol, surpassing the standard drug Gefitinib (-6.45 kcal/mol). DFT study revealed electronic, chemical and biological characteristics of 4e through FMO, MESP and global descriptors. ADME analysis suggested favorable drug-like properties for most compounds.
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