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Molecular docking based virtual screening of the breast cancer target NUDT5
Razia Sultana1,2, Monjia Islam1,2, Md Azizul Haque3
1Department of Biotechnology and Genetic Engineering, Faculty of Science, Noakhali Science and Technology University, Noakhali-3814.
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 NUDT5 activity. Thus, structure based virtual screening is used to identify a potential therapeutic inhibitor for NUDT5.
Insights
A novel compound shows promise in inhibiting NUDT5, an enzyme linked to breast cancer cell proliferation and gene regulation. Structure-based virtual screening identified this potential therapeutic inhibitor for further validation.
Area of Science:
- Biochemistry
- Molecular Biology
- Oncology
Background:
- Breast cancer is a significant health concern in South Asia, particularly Bangladesh.
- NUDT5 (a nucleotide-metabolizing enzyme) plays a role in hormone-dependent gene regulation and proliferation in breast cancer cells.
- NUDT5 activity is implicated in blocking ATP synthesis, chromatin remodeling, and gene regulation essential for cancer cell growth.
Purpose of the Study:
- To identify potential therapeutic inhibitors for NUDT5.
- To describe the structure-based binding features of a lead compound with NUDT5.
- To provide a basis for further in vitro and in vivo validation of the identified compound.
Main Methods:
- Structure-based virtual screening was employed to identify potential NUDT5 inhibitors.
- Detailed analysis of the binding features between a lead compound and NUDT5 was performed.
- The lead compound's chemical structure is 7-[[5-(3, 4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethyl-8piperazin-1yl-purine-2,6-dione (C20H20Cl2N8O3).
Main Results:
- A lead compound was identified through structure-based virtual screening.
- The compound exhibits promising binding features with NUDT5.
- This compound is a potential inhibitor of NUDT5 activity.
Conclusions:
- Structure-based virtual screening is an effective method for identifying NUDT5 inhibitors.
- The identified lead compound warrants further in vitro and in vivo investigation for its therapeutic potential.
- Targeting NUDT5 represents a promising strategy for breast cancer treatment.
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