Mechanistic insight into the binding between Ferritin and Serotonin: Possible implications in neurodegenerative diseases

• Protein-drug intearctions are vital to study. • The pharmacokinetics of drug depends upon their binding with the protein. • Serotonin, 5-hydroxytryptamine (5-HT), is a neurotransmitter used by the body. • Molecular docking suggested binding of serotonin to ferritin. • Serotonin was found to be highly stable in Ferritin binding pocket using MD simulation. Ferritin is considered to be a crucial iron-binding protein associated with Alzheimer’s disease (AD). The computational approaches, such as molecular docking, molecular dynamics (MD) simulations and principal component analysis (PCA), are helpful to explore potent compounds with predefined targets such as Ferritin in the modern drug discovery pipeline. In this study, the molecular docking calculations revealed that Serotonin has an appreciable binding potential towards Ferritin by forming stable hydrogen bonds (H-bonds). In MD simulation, the analyses of RMSD, RMSF, R g , SASA, H-bonds, and PCA reveal that the Ferritin-Serotonin docked complex is stable throughout the trajectory. Likewise, the free energy landscape (FEL) analysis exposed that the Ferritin-Serotonin complex stabilized to the global minimum. Overall, the results of this study contribute in numerous aspects to our understanding of Ferritin activity and provide an essential insight into the binding prototype of Serotonin as a potential binding partner of Ferritin to be explored in AD after required experimentation.