# Molecular docking analysis of breast cancer target RAC1B with ligands

## TL;DR

This study explores potential drug candidates for breast cancer by analyzing how certain compounds interact with the RAC1B protein.

## Contribution

The study introduces novel inhibitors for the RAC1B breast cancer target through molecular docking and stability analysis.

## Key findings

- Therapeutic compounds showed greater stability than EHop-016.
- Molecular docking identified promising inhibitors for RAC1B.
- Molecular dynamics simulations confirmed protein-ligand complex stability.

## 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.