In-silico ADME, TOXICITY PREDICTION, MOLECULAR DOCKING STUDIES OF CHALCONE-MORPHOLINO THIAZOLE DERIVATIVES AS POTENTIAL ESTROGEN RECEPTOR: Α ANTAGONISTS FOR BREASTCANCER THERAPY
Breast cancer remains a major global health challenge, particularly hormone-dependent subtypes driven by estrogenreceptor alpha (ERα) signalling. Although endocrine therapies have improved clinical outcomes, resistance andadverse effects necessitate the development of alternative molecular scaffolds. In this study, a series of chalcone–morpholino thiazole derivatives (1a–1j) were evaluated using structure-based molecular docking against ERα(PDBID: 3ERT). Docking validation was performed using 4-hydroxytamoxifen as a reference. Compounds 1e, 1a, and1f exhibited the most favourable binding energies (−10.09 to −10.05 kcal/mol), approaching the reference ligand(−11.57 kcal/mol). Interaction analysis revealed stable hydrophobic accommodation with supportive π-interactionsand hydrogen bonding. ADMET prediction indicated good gastrointestinal absorption and acceptable drug-likenessfor most derivatives, although aqueous solubility may require optimisation. Frontier molecular orbital analysisdemonstrated suitable electronic characteristics supporting receptor interaction. These findings identify selectedderivatives as promising ERα-targeted candidates, warranting further biological validation, contributingtoSustainable Development Goal 3 (Good Health and Well-Being).
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