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Molecular docking based virtual screening of the breast cancer target NUDT5


Razia Sultana1,a*, Monjia Islam1,a, Md. Azizul Haque2, Fatematuz Zuhura Evamoni1, Zahid Mohammad Imran1, Jabunnesa Khanom1, Md. Adnan Munim1



1Department of Biotechnology and Genetic Engineering, Faculty of Science, Noakhali Science and Technology University, Noakhali-3814;2Department of Applied Chemistry and Chemical Engineering, Faculty of Engineering and Technology, Noakhali Science and Technology University, Noakhali-3814



Razia Sultana - E-mail: razia@nstu.edu.bd; *Corresponding author; aEqual contribution.


Article Type

Research Article



Received November 5, 2019; Revised November 28, 2019; Accepted November 29, 2019; Published December 5, 2019



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, PARderived 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-1ylpurine- 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, NUDT5 protein, Homology modelling, Molecular docking



Sultana et al. Bioinformation 15(11): 784-789 (2019)


Edited by

P Kangueane






Biomedical Informatics



This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.