Computational molecular insights into ibrutinib as a potent inhibitor of HER2-L755S mutant in breast cancer: gene expression studies, virtual screening, docking, and molecular dynamics analysis.

ABSTRACT:

Background

The proposed study integrates several advanced computational techniques to unravel the molecular mechanisms underlying breast cancer progression and drug resistance.

Methods

We investigated HER2-L755S mutation through a multi-step approach, including gene expression analysis, molecular docking, and molecular dynamics simulations.

Results and discussion

By conducting a network-based analysis of gene expression data from breast cancer samples, key hub genes such as MYC, EGFR, CDKN2A, ERBB2, CDK1, E2F1, TOP2A, MDM2, TGFB1, and FOXM1 were identified, all of which are critical in tumor growth and metastasis. The study mainly focuses on the ERBB2 gene, which encodes the HER2 protein, and its common mutation HER2-L755S, associated with breast cancer

SUBMITTER: Loganathan T 

PROVIDER: S-EPMC11962039 | biostudies-literature | 2025

REPOSITORIES: biostudies-literature