Aqueous solvation study of melatonin using ab initio molecular dynamics

Rodrigues, Allane C. C.; Camargo, Lilian Tatiane Ferreira de Melo; Lopes, Yago Francisco; Sallum, Lóide O.; Napolitano, Hamilton B.; Camargo, Ademir J.

doi:10.1016/j.molliq.2021.117451

Cited by 7 publications

(1 citation statement)

References 55 publications

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“…Melatonin has five distinct hydrogen bonding sites for water, forming up to five hydrogen bonds with water molecules simultaneously at varying strengths. Two of these hydrogen molecules from two water molecules can even reside indefinitely when they are coordinated with the O of the amide group due to the high degree of stability between the H-bond as indicated by Helmholtz free energy [ 251 , 252 ]. For melatonin, water can either be a H-bond donor or acceptor, depending on the site it is attached to.…”

Section: Light Water and Melatonin: Ancient Synergies In A Modern Worldmentioning

confidence: 99%

Light, Water, and Melatonin: The Synergistic Regulation of Phase Separation in Dementia

Loh¹,

Reíter

2023

IJMS

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The swift rise in acceptance of molecular principles defining phase separation by a broad array of scientific disciplines is shadowed by increasing discoveries linking phase separation to pathological aggregations associated with numerous neurodegenerative disorders, including Alzheimer’s disease, that contribute to dementia. Phase separation is powered by multivalent macromolecular interactions. Importantly, the release of water molecules from protein hydration shells into bulk creates entropic gains that promote phase separation and the subsequent generation of insoluble cytotoxic aggregates that drive healthy brain cells into diseased states. Higher viscosity in interfacial waters and limited hydration in interiors of biomolecular condensates facilitate phase separation. Light, water, and melatonin constitute an ancient synergy that ensures adequate protein hydration to prevent aberrant phase separation. The 670 nm visible red wavelength found in sunlight and employed in photobiomodulation reduces interfacial and mitochondrial matrix viscosity to enhance ATP production via increasing ATP synthase motor efficiency. Melatonin is a potent antioxidant that lowers viscosity to increase ATP by scavenging excess reactive oxygen species and free radicals. Reduced viscosity by light and melatonin elevates the availability of free water molecules that allow melatonin to adopt favorable conformations that enhance intrinsic features, including binding interactions with adenosine that reinforces the adenosine moiety effect of ATP responsible for preventing water removal that causes hydrophobic collapse and aggregation in phase separation. Precise recalibration of interspecies melatonin dosages that account for differences in metabolic rates and bioavailability will ensure the efficacious reinstatement of the once-powerful ancient synergy between light, water, and melatonin in a modern world.

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Section: Light Water and Melatonin: Ancient Synergies In A Modern Worldmentioning

confidence: 99%