Title
Molecular docking analysis of pyrrole derivatives with the human epidermal growth factor receptor 2: Combating breast cancer
Authors
Stephen Ilango1, Basaralu Yadurappa Sathish Kumar2 & K Girija1,*
Affiliation
1Department of Pharmaceutical Chemistry, Mother Theresea Post Graduate and Research Institute of Health Sciences (Government of Puducherry Institution), Gorimedu, Puducherry – 605006, India; 2Department of Biotechnology, JSS College, Ooty road, Mysore – 570025, India; *Corresponding author
Stephen Ilango - E - mail: stephenillango5@gmail.com
K Girija - E - mail: girijanarasimhan66@gmail.com
Basaralu Yadurappa Sathish Kumar - E - mail: bysathish@gmail.com
Article Type
Research Article
Date
Received May 1, 2025; Revised May 31, 2025; Accepted May 31, 2025, Published May 31, 2025
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.
Keywords
HER2 target, SR9009, molecular docking and molecular dynamics
Citation
Ilango et al. Bioinformation 21(5): 1075-1081 (2025)
Edited by
P Kangueane
ISSN
0973-2063
Publisher
License
This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.
