Computer simulation studies of the association of caffeine molecules in aqueous solution and its role as an inhibitor on amyloid aggregation

Abstract

Over the past few years several studies have proposed the link between caffeine intake and reduced risk of developing Alzheimer 8482 s disease a neurodegenerative disease However the molecular mechanism of the therapeutic potential of caffeine is largely unknown The entitled thesis seeks to address this issue by means of classical molecular dynamics MD simulation We have carried out classical MD simulation to explore the underlying mechanism of effect of caffeine on aggregation of protein