# Molecular docking analysis of pyrrole derivatives with the human epidermal growth factor receptor 2: Combating breast cancer

## TL;DR

This paper investigates how a synthetic pyrrole derivative, SR9009, interacts with the HER2 protein in breast cancer cells, suggesting it could be a promising treatment.

## Contribution

The study introduces SR9009 as a potential anti-breast cancer molecule with strong binding affinity to HER2, supported by molecular docking and dynamics.

## Key findings

- SR9009 shows higher binding affinity to HER2 compared to Trastuzumab.
- Molecular dynamics simulations reveal stronger binding energy for the HER2 + SR9009 complex.
- SR9009 is proposed as a clinical candidate for targeting HER2 in breast cancer.

## Abstract

Breast cancer is a heterogenous disease and one of the leading causes of malignancy-related death in women. Synthetic pyrrole
derivative of SR9009 has cytotoxic activity and hence it is attention to document virtual screening of SR9009 against HER2 target
protein of breast cancer. A molecular docking result shows that SR9009 has higher binding affinity towards HER2 targeted protein.
Molecular Dynamics results shows that SR9009 has higher binding energy for HER2 + SR9009 complex found to be -158.436 +/- 11.495 kJ/mol
compared to HER2 + Trastuzumab complex found to be -134.772 +/- 19.859 kJ/mol. Hence SR9009 is clinical candidate molecule for targeting
HER2 based on Molecular Docking and Molecular Dynamics studies for anti-breast cancer activity.