2024/05/23 by Moukhliss, Youness, Koubi, Yassine, Alaqarbeh, Marwa +3
paper · doi:10.48419/imist.prsm/rhazes-v19.48933
This study delved into the possibility of using innovative compounds as agents for combating breast cancer, utilizing a combination of computational methods. A reliable (QSAR) model was utilized to identify seven promising compounds, each demonstrating higher activity levels than the most active compound 14 in the data set. The seven compounds, P1, P2, P3, P4, P5, P6, and P7 boasted pIC50 values of 4.608, 4.851, 4.991, 4.723, 4.791, 4.581, and 4.743, respectively, surpassing compound 14 value of 4.562. The Lipinski characteristics and synthetic accessibility coefficient of the newly developed compounds suggest their potential for therapeutic use. P1 exhibited the strongest bond with the target receptor (PDB ID: 6D8E) compared to the other compounds. It was highly stable within the receptor's active site, with an ΔG value of -8.8 kcal/mol. This result is confirmed by dynamic simulation for 100ns of the P1-6D8E. The CaverDock software was utilized to determine the tunnels through which the ligands could traverse from the active site to the receptor surface. According to the results, compound P7 has the highest biological efficacy. The results provide valuable insights into the potential use of these compounds in various applications.