Unlocking potential inhibitors for Bruton's tyrosine kinase through in-silico drug repurposing strategies.

ABSTRACT: Bruton's tyrosine kinase (BTK) is a non-receptor protein kinase that plays a crucial role in various biological processes, including immune system function and cancer development. Therefore, inhibition of BTK has been proposed as a therapeutic strategy for various complex diseases. In this study, we aimed to identify potential inhibitors of BTK by using a drug repurposing approach. To identify potential inhibitors, we performed a molecular docking-based virtual screening using a library of repurposed drugs from DrugBank. We then used various filtrations followed by molecular dynamics (MD) simulations, principal component analysis (PCA), and Molecular Mechanics Poisson Boltzmann Surface Area (MM-PBSA) analysis to further evaluate the binding interactions and stability of the top-ranking com

SUBMITTER: Alrouji M 

PROVIDER: S-EPMC10582150 | biostudies-literature | 2023 Oct

REPOSITORIES: biostudies-literature