Abstract:
Breast cancer is a serious health concern worldwide, and recent research has identified the LKB1 gene as a tumor suppressor gene whose inactivation can lead to the development of breast cancer. This study explored the potential of phytochemicals derived from Brassica nigra L., a plant species traditionally used as a spice and medicinal herb, as curative agents for breast cancer. The study employed in silico methods, including Lipinski screening, molecular docking, molecular dynamics simulation analysis, and ADME analysis, to assess the drug-like properties and binding affinity of 40 compounds derived from Brassica nigra L. to the LKB1 protein's active sites. Out of the 40 compounds, 14 showed promising drug-like properties and binding affinity to the LKB1 protein's active sites, particularly arginine and diacetyldithiol. These compounds were found to have a favourable distribution, metabolism, and absorption profile, suggesting their potential as curative agents for breast cancer. While these findings provide valuable insights into the development of novel therapeutic agents for breast cancer, further validation through in vitro and in vivo studies is required. Nonetheless, the study highlights the potential of phytochemicals derived from Brassica nigra L. as a source of novel therapeutic agents for breast cancer.
Page(s):
91-91
DOI:
DOI not available
Published:
Journal: Abstract Book on Second International Conference on Recent Approaches in Plant Sciences (RAPS-23) 4-5 May 2023 , Volume: 0, Issue: 0, Year: 2023
Keywords:
In silico
,
Breast Cancer
,
Phytochemicals
,
LKB1
,
Brassica nigra L