Leveraging computational approaches in identifying novel HER-2 + breast cancer potential therapeutics: integrating virtual screening and molecular dynamics simulation

Leveraging computational approaches in identifying novel HER-2 + breast cancer potential therapeutics: integrating virtual screening and molecular dynamics simulation

Abstract Background Breast cancer, particularly the human epidermal growth factor receptor 2 positive subtype, presents a significant global health challenge due to its high prevalence and mortality rates. This study delves into the molecular intricacies of HER-2 positive breast cancer, with an emph...

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Main Authors: Olawale Quadri Bolaji, Temitope Isaac Adelusi, Taiwo Ooreoluwa Ojo, Ibrahim Damilare Boyenle, Abdul-Quddus Kehinde Oyedele, Taiwo Temitope Ogunjobi, Adegboye Oyewole Oyaronbi, Sukurat Oluwatoyin Ayoola, Abdeen Tunde Ogunlana
Format: Article
Language:English
Published: SpringerOpen 2025-01-01
Series:Future Journal of Pharmaceutical Sciences
Subjects:
Breast cancer
HER-2
Molecular docking
Induced fit docking
Molecular dynamics simulation
ADMET profiling
Online Access:https://doi.org/10.1186/s43094-024-00748-5
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https://doi.org/10.1186/s43094-024-00748-5

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