A well-tempered metadynamics study on free energy landscapes of melatonin bound to DMPC-cholesterol bilayers

Abstract

Small molecules, such as melatonin (MEL, C 13 H 16 N 2 O 2 ),are essential compo- nents in biological environments. MEL’s main applications are: (1) helping to control brain function; (2) immunotherapeutic potential in both viral and bacterial infections; (3) helps humans to the regulation of biological rhythms and to induce sleep; (4) it works as a strong antioxidant and (5) it contributes to the protection of the organism from carcinogenesis and neurodegenerative disorders (Alzheimer’s disease). A glance on free energy landscape (FES) of MEL adsorbed in DMPC-cholesterol bilayers inside ionic aqueous solution from metadynamics simulations could allow us to evaluate the size of free en- ergy barriers between the variety of stable states of systems we studied.