Structural mechanism of HER2-antibodies complexes by molecular dynamics studies

Abstract

Abstract.Human Epidermal Growth Factor Receptor 2 (HER2) is, among EGFR family, one of the most relevant members as it remains overexpressed on tumor cells and provides resistance to wellstudied anti-HER2 monoclonal antibody, Trastuzumab (Herceptin®), or tyrosine kinase inhibitor [1]. Furthermore, HER2 plays a key role in the HER family due the interaction with other HER receptors via a complex signaling network to regulate cell growth, differentiation and survival [2]. In this work, we have employed computational modelling and Molecular Dynamic (MD) simulations to attain a deeper