Identification of potent catalytic inhibitors of human DNA topoisomerase II by structure-based virtual screening

Medchemcomm. 2018 May 24;9(7):1142-1146. doi: 10.1039/c8md00219c.

Guoqiang Dong ¹, Ying Wu ¹, Ying Sun ², Na Liu ¹, Shanchao Wu ¹, Wannian Zhang ¹, Chunquan Sheng ¹

Affiliations

1 Department of Medicinal Chemistry , School of Pharmacy , Second Military , Medical University , 325 Guohe Road , Shanghai 200433 , China . Email: shengcq@smmu.edu.cn.
2 Naval Medical Research Institute , Second Military Medical University , 880 Xiangyin Road , Shanghai 200433 , China.

PMID: 30109001 DOI: 10.1039/c8md00219c

Abstract

Human DNA Topoisomerase II (Top2) is a promising target for Cancer treatment. To overcome the limitations of known Top2 inhibitors, novel Top2 catalytic inhibitors with new scaffolds were identified by structure-based virtual screening. In particular, compound 8 showed good in vitro antiproliferative activity with a broad spectrum. Top2-mediated cleavage assay and molecular modeling rationalized the mode of action. The new Top2 inhibitors are considered as good starting points for further hit-to-lead optimization in Anticancer drug discovery.

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