In Silico Molecular Structure Based Screening Of Glycyrrhiza Glabra Identifies Potential Inhibitors Of Breast Cancer Target Nudt5

Abstract

Background: In worldwide, breast cancer is the leading type of cancer especially in women. Breast cancer is nothing but a lump in breast, changes in breast shape, dimpling of the skin and fluid coming from the nipple, inverted nipple or a red or scaly patch of skin. NUDT5 has been recognized for its significant involvement in the regulation of the G1-S transition in mammalian organisms. NUDT5 enzyme is associated with the regulation of hormone-dependent gene expression and cell proliferation in breast cancer cells.

Aim & Objective: The present study, we retrieved 3 bioactive Compounds such as Glabridin, Glycyrrhizin and Liquiritin which inhibit the target NUDT-5 may act as a potential therapeutic agent for management of Breast cancer.

Materials and methods: Docking simulations were performed by using the Lamarckian genetic algorithm (LGA) and the Solis & Wets local search method. Initial position, orientation, and torsions of the ligand molecules were set randomly.

Results: Total of 3 bioactive lead compounds were retrieved from Glycyrrhiza glabra, the phytochemicals such as Glabridin and Liquiritin possess maximum of four to five interactions with the core active amino acid residues present on the target NUDT-5 followed by which other compound such as Glycyrrhizin ranked second with the maximum of three interactions with the core active amino acid residues present on the target NUDT-5.

Conclusion: Binding of phyto-components with the core amino acids against the target NUDT5 which is associated with the regulation of hormone dependent gene expression and cell proliferation in breast cancer cells. Thereby phyto-components which inhibit the target NUDT5 may act as a potential therapeutic agent for management of breast cancer condition.