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

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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.

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

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Publication details

The article was received on 26 Apr 2018, accepted on 18 May 2018 and first published on 24 May 2018


Article type: Research Article
DOI: 10.1039/C8MD00219C
Citation: Med. Chem. Commun., 2018, Advance Article
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    Identification of potent catalytic inhibitors of human DNA topoisomerase II by structure-based virtual screening

    G. Dong, Y. Wu, Y. Sun, N. Liu, S. Wu, W. Zhang and C. Sheng, Med. Chem. Commun., 2018, Advance Article , DOI: 10.1039/C8MD00219C

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