Structure-Based Virtual Screening and Synthesis of Mn2+ Complexes of Benzothiazole Derivatives for Designing New MRI Probes

Benzothiazole derivatives are highly selective and an antitumor therapeutic in vitro and in vivo, highlighting the compound 2-(4-aminophenyl) benzothiazole (ABT), which exhibits nanomolar concentration activity in vitro against some human breast cancer cells in humans. In this work, we designed new contrast agents based on the structural modification of ABT by complexing them with manganese in order to obtain paramagnetic complexes for efficient diagnosis of breast cancer. The new agents were evaluated by docking studies that allowed investigating interactions and the mode of connection between the active site of the enzyme and the compounds studied. The theoretical and experimental results both indicate that Compound 57 is a promising contrast agent.