Monothiooxalamide-Benzothiazole Hybrids: Predictive Docking on HDAC6, Synthesis, Molecular Structure, and Antiproliferative Activity on Breast Cancer Cells.

ABSTRACT: A new family of monothiooxalamide derived from 2-aminobenzothiazole was synthesized with the purpose of investigating its anticancer activity. The design of the compounds was focused on targeting the HDAC6 enzyme, a target for antineoplastic drugs. The in silico affinity of compounds to HDAC6 was performed and confirmed by docking simulation. The structures of monothiooxalamide-benzothiazole hybrids were characterized by 1D and 2D NMR experiments, as well as through mass spectrometry and IR spectroscopy. In addition, the antiproliferative activity of compounds was assessed in human breast cancer cell lines (MCF-7 and MDA-MB231) and non-malignant cells (MCF-10A and NIH/3T3). The most active compound was N-(benzo[d]thiazol-2-yl)-2-((4-methoxybenzyl)amino)-2-thioxoacetamide (1c)

SUBMITTER: Macias-Hernandez CE 

PROVIDER: S-EPMC12429841 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature