Version 1
: Received: 11 February 2024 / Approved: 12 February 2024 / Online: 12 February 2024 (08:53:18 CET)
How to cite:
Ferrari, I.V. Exploring HER2-Targeting Compounds in Breast Cancer: Insights from Molecular Docking Investigations. Preprints2024, 2024020626. https://doi.org/10.20944/preprints202402.0626.v1
Ferrari, I.V. Exploring HER2-Targeting Compounds in Breast Cancer: Insights from Molecular Docking Investigations. Preprints 2024, 2024020626. https://doi.org/10.20944/preprints202402.0626.v1
Ferrari, I.V. Exploring HER2-Targeting Compounds in Breast Cancer: Insights from Molecular Docking Investigations. Preprints2024, 2024020626. https://doi.org/10.20944/preprints202402.0626.v1
APA Style
Ferrari, I.V. (2024). Exploring HER2-Targeting Compounds in Breast Cancer: Insights from Molecular Docking Investigations. Preprints. https://doi.org/10.20944/preprints202402.0626.v1
Chicago/Turabian Style
Ferrari, I.V. 2024 "Exploring HER2-Targeting Compounds in Breast Cancer: Insights from Molecular Docking Investigations" Preprints. https://doi.org/10.20944/preprints202402.0626.v1
Abstract
This study delves into the realm of potential therapeutics for breast cancer by conducting a comprehensive docking simulation and virtual screening analysis using Autodock Vina Algorithm. The focus based on the human epidermal growth factor receptor 2 (HER2), a key protein associated with various cancers, particularly in the context of breast cancer.The results reveal compelling insights into the binding interactions of several natural compounds and drugs with HER2. Notably, Acebilustat, Bemcentinib, and Amentoflavone exhibit outstanding binding energies, averaging around -10 kcal/mol, suggesting strong and favorable interactions with the HER2 target.These encouraging findings not only emphasize the potential biological significance of these compounds but also hint at their potential usefulness in fighting breast cancer.Their promising binding affinities with HER2 position them as potential candidates for further investigation and development as therapeutic agents against breast cancer.
Keywords
human epidermal growth factor receptor 2; docking simulations; Autodock Vina; breast cancer
Subject
Public Health and Healthcare, Other
Copyright:
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
