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Computational exploration of the photoprotective potential of gadusol.

ABSTRACT: Gadusol shows one of the simplest structures among a series of natural UV-absorbing compounds that have been related to the photoprotective and antioxidant functions in aquatic organisms. CASPT2//CASSCF methodology was used to carry out a theoretical study on this basic structure in order to describe the underlying features responsible for the photoprotective capacity of the molecule. The influence of the enol-enolate equilibrium on the photophysical properties was explored. The results confirm that both forms undergo a rapid deactivation, which very efficiently dissipates light energy as heat. This work highlights the potential of molecular-level studies to provide an understanding of natural photoprotective mechanisms and gives support to the future design of structurally related new synthetic sunscreens.

SUBMITTER: Losantos R

PROVIDER: S-EPMC4420587 | biostudies-literature | 2015 Apr

REPOSITORIES: biostudies-literature

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Computational exploration of the photoprotective potential of gadusol.

Losantos Raúl R Churio M Sandra MS Sampedro Diego D

ChemistryOpen 20150309 2

Gadusol shows one of the simplest structures among a series of natural UV-absorbing compounds that have been related to the photoprotective and antioxidant functions in aquatic organisms. CASPT2//CASSCF methodology was used to carry out a theoretical study on this basic structure in order to describe the underlying features responsible for the photoprotective capacity of the molecule. The influence of the enol-enolate equilibrium on the photophysical properties was explored. The results confirm ...[more]

PMID: 25969813

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