# Screening of potential ligands from the ZINC database with RAC1B using molecular docking and dynamics simulation analysis

## TL;DR

This study identifies five potential drug candidates that bind well to RAC1B, a protein linked to breast cancer, using computational methods.

## Contribution

The study introduces five novel lead compounds from the ZINC database with strong binding affinity to RAC1B.

## Key findings

- Five lead compounds from ZINC showed optimal binding to RAC1B.
- Molecular docking and dynamics simulations confirmed the stability of these ligand-protein interactions.
- These compounds are proposed for further experimental validation as potential breast cancer therapeutics.

## Abstract

Breast cancer remains the most frequently diagnosed cancer among women worldwide. Therefore, it is of interest to document the
Screening for potential ligands from the ZINC database with RAC1B using molecular docking and dynamics simulation analysis. Data shows
the optimal binding of five lead compounds ZINC5277811, ZINC16485670, ZINC20530618, ZINC29990274, and ZINC3528881 with RAC1B for further
consideration.