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鲱精蛋白光保护潜力的计算探索

Computational exploration of the photoprotective potential of gadusol.

作者信息

Losantos Raúl, Churio M Sandra, Sampedro Diego

机构信息

Departamento de Química, Universidad de La Rioja, Centro de Investigación en Síntesis Química (CISQ Madre de Dios 51, 26006, Logroño, Spain.

Departamento de Química, Facultad de Ciencias Exactas y Naturales, Universidad Nacional de Mar del Plata, Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET Dean Funes 3350, B7602AYL, Mar del Plata, Argentina.

出版信息

ChemistryOpen. 2015 Apr;4(2):155-60. doi: 10.1002/open.201402125. Epub 2015 Mar 9.

DOI:10.1002/open.201402125
PMID:25969813
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC4420587/
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.

摘要

在一系列与水生生物的光保护和抗氧化功能相关的天然紫外线吸收化合物中，gadusol具有最简单的结构之一。采用CASPT2//CASSCF方法对该基本结构进行了理论研究，以描述分子光保护能力的潜在特征。探讨了烯醇 - 烯醇盐平衡对光物理性质的影响。结果证实，两种形式都会迅速失活，能非常有效地将光能以热的形式耗散。这项工作突出了分子水平研究在理解自然光保护机制方面的潜力，并为未来设计结构相关的新型合成防晒剂提供了支持。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/51f1/4420587/dca9dcb279c5/open0004-0155-f8.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/51f1/4420587/74ccb3cded14/open0004-0155-f1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/51f1/4420587/0fad3eeaacb0/open0004-0155-f2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/51f1/4420587/e9541f9903b9/open0004-0155-f3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/51f1/4420587/f621d4843bed/open0004-0155-f4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/51f1/4420587/f24b122aa2d7/open0004-0155-f5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/51f1/4420587/c83a0c21d82d/open0004-0155-f6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/51f1/4420587/0d1cc25ff619/open0004-0155-f7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/51f1/4420587/dca9dcb279c5/open0004-0155-f8.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/51f1/4420587/74ccb3cded14/open0004-0155-f1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/51f1/4420587/0fad3eeaacb0/open0004-0155-f2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/51f1/4420587/e9541f9903b9/open0004-0155-f3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/51f1/4420587/f621d4843bed/open0004-0155-f4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/51f1/4420587/f24b122aa2d7/open0004-0155-f5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/51f1/4420587/c83a0c21d82d/open0004-0155-f6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/51f1/4420587/0d1cc25ff619/open0004-0155-f7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/51f1/4420587/dca9dcb279c5/open0004-0155-f8.jpg

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