Exploring the Therapeutic Potential of Virtual Screened Novel HER2 Inhibitors via QSAR, Molecular Docking and Dynamics Simulations
This study integrated virtual screening, docking, MD simulations, and QSAR modeling to identify compound 2048788 as a highly promising HER2 inhibitor. These findings provide a strong foundation for further optimization and the preclinical development of targeted HER2 therapies.
Authors
- Maryam Shabbir
- Wencui Li (ORCID: https://orcid.org/0000-0003-2787-5360)
- Khurram Rehman (ORCID: https://orcid.org/0000-0001-7831-0461)
- Zoya Iqbal (ORCID: https://orcid.org/0009-0005-6973-6280)
- Hina Ayub (ORCID: https://orcid.org/0000-0001-9038-3794)
- Naseem Saba
- Zhiqin Deng (ORCID: https://orcid.org/0000-0002-0819-8504)
- R. Asghar
Institutions
- University of Lahore (PK)
- Gomal University (PK)
- Goa Medical College (IN)
- Shantou University (CN)
- First Affiliated Hospital of Shantou University Medical College (CN)
- Shenzhen Second People's Hospital (CN)
Publication Details
- Journal
- Dose-Response
- Published
- 2025-10-01
- DOI
- https://doi.org/10.1177/15593258251394191
- Primary Topic
- HER2/EGFR in Cancer Research
- Type
- article
- Field-Weighted Citation Impact
- 0.00