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

ABSTRACT: 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

SUBMITTER: Sultana R 

PROVIDER: S-EPMC6936656 | biostudies-literature | 2019

REPOSITORIES: biostudies-literature