In silico identification of potential HDAC3 inhibitors through machine learning, molecular docking, and molecular dynamics simulations for drug repurposing

In silico identification of potential HDAC3 inhibitors through machine learning, molecular docking, and molecular dynamics simulations for drug repurposing

Background: Histone Deacetylase 3 (HDAC3) is an epigenetic enzyme that controls cell cycle progression, apoptosis, and gene expression. Overexpression of HDAC3 has been shown to be a potential contributing factor to the development and spread of breast cancer, and it has recently been identified as...

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Main Authors: Damilare P. Dosunmu, Rachael Oluwakamiye Abolade, Mujeebat Bashiru, Adedoyin John-Joy Owolade, Muyiwa Kolawole Samuel, Ebunoluwa Omorilewa Boluwatife, Ayomadewa Mercy Olatunya, Precious O. Aribisala, Samuel Aduramurewa Osunnaya, Micheal Abimbola Oladosu, Ebenezer Ayomide Oni, Damilola Samuel Bodun
Format: Article
Language:English
Published: Elsevier 2025-12-01
Series:Aspects of Molecular Medicine
Subjects:
HDAC3 inhibitors
Breast cancer
Docking
Drug repurposing
MD simulation
Online Access:http://www.sciencedirect.com/science/article/pii/S2949688825000309
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http://www.sciencedirect.com/science/article/pii/S2949688825000309

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