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Bioinformation. 2019 Dec 5;15(11):784-789. doi: 10.6026/97320630015784. eCollection 2019.

Molecular docking based virtual screening of the breast cancer target NUDT5.

Author information

Department of Biotechnology and Genetic Engineering, Faculty of Science, Noakhali Science and Technology University, Noakhali-3814.
Equal contribution.
Department of Applied Chemistry and Chemical Engineering, Faculty of Engineering and Technology, Noakhali Science and Technology University, Noakhali-3814.


Breast cancer affects one in eight women in Bangladesh and is the most common cancer among women in South Asia next to skin cancer. NUDT5 are nucleotide-metabolizing enzymes (NUDIX hydrolases) linked with the ADP ribose and 8-oxo-guanine metabolism. It is known to be associated with the hormone dependent gene regulation and proliferation in breast cancer cells. It blocks progestin-dependent, PAR-derived nuclear ATP synthesis and subsequent chromatin remodeling, gene regulation and proliferation in this context. We describe the structure based binding features of a lead compound (7-[[5-(3, 4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethyl-8piperazin-1yl-purine-2,6-dione-C20H20Cl2N8O3) with NUDT5 for further in vitro and in vivo validation. It is a promising inhibitor for blocking NUDT5 activity. Thus, structure based virtual screening is used to identify a potential therapeutic inhibitor for NUDT5.


Breast cancer; Homology modelling; Molecular docking; NUDT5 protein

Conflict of interest statement

The authors declare no conflicts of interest

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