Synthesis, characterization, molecular docking study, and preliminary anticancer study of a novel ligand: 4-(4-(quinolin-8-yloxy)-1, 2, 5-thiadiazol-3-yl) morpholine

Abstract

Organic ligands have gained significant attention in cancer research due to their notable cytotoxic activity; therefore, this study reports the synthesis, characterization, and initial bioactivity screening of a new heterocyclic ligand: 4-(4-(quinolin-8-yloxy)-1,2,5-thiadiazol-3-yl) morpholine. The ligand was successfully synthesized and characterized through nuclear magnetic resonance (NMR), elemental analysis, and single-crystal X-ray diffraction. Its antiproliferative effects were tested against a panel of two cell lines, being Human breast adenocarcinoma (MCF7, ATCC® HTB-22™) cells and Human acute monocytic leukemia (THP-1, ATCC® TIB-202™) cells. In silico predictions, guided by AI models, indicated promising pharmacophoric features and potential biological activity. Bioactivity evaluation, including anticancer assays, demonstrated limited activity under the tested conditions; however, the observed responses suggest that the ligand may serve as a viable scaffold for future structural modifications. With appropriate optimization, this ligand has the potential to yield improved anticancer activity against various cancer cell lines in future studies.