5-(Thiophen-2-yl)isoxazoles as novel anti-breast cancer agents targeting ERα: synthesis, <i>in vitro</i> biological evaluation, <i>in silico</i> studies, and molecular dynamics simulation.

ABSTRACT: Herein, we report the design and synthesis of novel 5-(thiophen-2-yl)-4-(trifluoromethyl)isoxazoles (TTI), and in vitro evaluation of their anti-cancer activities. Based on the molecular structure of our previously developed isoxazole-based anti-breast cancer lead molecule, 3-(3,4-dimethoxyphenyl)-5-(thiophen-2-yl)-4-(trifluoromethyl)isoxazole (TTI-4), we designed a set of 14 new analogues of TTI-4. The TTIs are a synthetically challenging class of molecules, and we synthesized them with high purity by utilizing our in-house developed novel synthetic strategy, i.e., metal-free, cascade regio- and stereoselective trifluoromethyloximation, cyclization, and elimination strategy, with readily available α,β-unsaturated ketones by using commercially available and chea

SUBMITTER: Pattanayak P 

PROVIDER: S-EPMC12264769 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature