Abstract:
Breast cancer is a widespread and potentially life-threatening disease that affects women all over the world. Natural products exhibit anticancer activities against breast cancer through various mechanisms such as inhibiting angiogenesis, cell migration, and proliferation, inducing apoptosis, regulating signaling pathways involved in cancer progression, and controlling epithelialmesenchymal transition. In the current study, we aimed to explore the potential of Nigella sativa phytochemicals as promising candidates for breast cancer treatment against selected receptor proteins using molecular docking and simulation techniques. To identify potential candidates, we selected five receptor proteins crucial in regulating signaling pathways associated with breast cancer progression, namely EGFR, MAPK3, ESR1, MAPK1, and PTGS2. The binding potential of selected phytochemicals to these receptors was evaluated. Phytochemicals demonstrating the highest binding affinity were further assessed for druggability, specifically adherence to the Lipinski's rule of five (Ro5). Phytochemicals meeting the Ro5 were subjected to ADMET profiling using the swissADME web server, providing information about their absorption, distribution, metabolism, excretion, and toxicity as potential drugs. Among all the selected phytochemicals, folic acid exhibited the highest binding affinity to all receptors and yielded the best simulation results. Moreover, folic acid fulfilled the criteria of the Ro5 and exhibited favorable ADMET profiling. The current study identified folic acid as the most promising drug candidate for all types of breast cancer treatment.
Page(s):
239-239
DOI:
DOI not available
Published:
Journal: Abstract Book on International Conference on Food and Applied Sciences (ICFAS-23) 3-5 August 23, Volume: 0, Issue: 0, Year: 2023
Keywords:
molecular docking
,
triplenegative breast cancer
,
molecular dynamics simulation
,
ADMET
,
Lipinskis rule of five