Elucidating the Interactions of Fluoxetine with Human Transferrin Employing Spectroscopic, Calorimetric, and In Silico Approaches: Implications of a Potent Alzheimer's Drug.

ABSTRACT: Neurodegenerative complexities, such as dementia, Alzheimer's disease (AD), and so forth, have been a crucial health concern for ages. Transferrin (Tf) is a chief target to explore in AD management. Fluoxetine (FXT) presents itself as a potent anti-AD drug-like compound and has been explored against several diseases based on the drug repurposing readings. The present study delineates the binding of FXT to Tf employing structure-based docking, molecular dynamics (MD) simulations, and principal component analysis (PCA). Docking results showed the binding of FXT with Tf with an appreciable binding affinity, making various close interactions. MD simulation of FXT with Tf for 100 ns suggested their stable binding without any significant structural alteration. Furthermore, fluorescence-based bin

SUBMITTER: Khan MS 

PROVIDER: S-EPMC8928501 | biostudies-literature | 2022 Mar

REPOSITORIES: biostudies-literature