Molecular docking analysis of breast cancer target RAC1B with ligands.

Abstract

Breast cancer is a malignant neoplasm that arises from the breast tissue, and the best chemotherapy preventive approach is to identify potent inhibitors. In this study, focusing on the Rac1b protein may be an effective approach to developing drug alternatives to treat breast cancer, and we have employed structure-based drug design with the available drugs. Afterwards, molecular docking was used to identify novel inhibitors, and in order to compute the drug likeness and medicinal chemistry, the best-docked complex was put through ADMET studies followed by molecular dynamics simulations to check the stability of the protein-ligand complex using RMSD, RMSF and protein-ligand interactions. Therefore, it is of interest to report the molecular docking analysis of breast cancer target RAC1B with ligands. Here, data shows that the therapeutic compounds that were evaluated showed greater stability in comparison to the reported compounds, EHop-016 and has found promising medication possibilities for breast cancer that target Rac1b.