Palladium-Mediated Synthesis of 2-([Biphenyl]-4-yloxy)quinolin-3-carbaldehydes through Suzuki-Miyaura Cross-Coupling and Their in Silico Breast Cancer Studies on the 3ERT Protein.

A series of novel quinoline appended biaryls have been synthesized ( 5a-5o ) by reacting various substituted boronic acids ( 4e-4h ) with various substituted 2-(4-bromophenoxy)quinolin-3-carbaldehydes ( 3a-3d ) through carbon-carbon bond formation. Effects of various quinoline appended biaryls ( 5a-5o ) on the breast cancer protein 3ERT are moderate to high, as found by in silico molecular docking studies. Comparatively, all quinoline appended biaryls ( 5a-5o ) 5h show better efficacy with a binding energy of -9.39 kcal/mol, and hydrogen bonds are Thr347, Glu353, and Arg394 in the binding pocket. Conclusively, the final novel quinoline appended biaryls ( 5a-5o ) have been confirmed with all the spectral studies, and their efficacy has been validated with in silico studies.