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■ Design, Synthesis, and Molecular Docking Studies of Chroman-4-one Linked Thiosemicarbazide Derivatives as Inhibitors of KatG and Anti-Mycobacterium tuberculosis Agents

Lei Wang, Hong-Mei Dong, Xin Zhao, and Zai-Chang Yang*

*College of Pharmacy, Guizhou University, Guiyang 550025, PR China

Abstract

Twenty compounds were designed as ligands for molecular docking with Mtb KatG, and 13 compounds with high scoring values were selected for synthesis. In vitro antimicrobial susceptibility tests have shown that all the 13 compounds have anti-Mtb activity (MIC = 1-32 μg/mL). Among the 13 compounds, compound 4g showed the strongest anti-Mtb activity with an MIC of 1 μg/mL. Therefore, the mechanism of action of compound 4g was preliminarily investigated by molecular docking, enzyme inhibition test, ROS assay, and time-killing curve. The results indicated that the anti-Mycobacterium tuberculosis effect of compound 4g may be related to its inhibition of KatG enzyme. In summary, this study provides a new idea for the development of novel anti-Mtb drugs.