Molecular Modeling Based on Time-Dependent Density Functional Theory (TD-DFT) Applied to the UV-Vis Spectra of Natural Compounds

密度泛函理论 化学 没食子酸 槲皮素 白藜芦醇 儿茶素 含时密度泛函理论 轨道能级差 计算化学 分子 多酚 有机化学 生物化学 抗氧化剂
作者
João Otávio Anhaia-Machado,Artur Caminero Gomes Soares,Claudinéia Aparecida Sales de Oliveira Pinto,Andres Ignacio Ávila Barrera,André Rolim Baby,Gustavo Henrique Goulart Trossini
出处
期刊:Chemistry [Multidisciplinary Digital Publishing Institute]
卷期号:5 (1): 41-53 被引量:6
标识
DOI:10.3390/chemistry5010004
摘要

As diseases caused by solar radiation have gained great prominence, several methods to prevent them have been developed. Among the most common, the use of sunscreens is customary and accessible. The application of theoretical methods has helped to design new compounds with therapeutic and protective functions. Natural compounds with described photoprotective potential properties (3-O-methylquercetin, gallic acid, aloin, catechin, quercetin, and resveratrol) were selected to perform theoretical studies. Computational methods were applied to predict their absorption spectra, using DFT and TD-DFT methods with functional B3LYP/6−311+g(d,p) basis sets and methanol (IEFPCM) as a solvent. The main electronic transitions of the compounds were evaluated by observing whether the differences in HOMO and LUMO energies that absorb in the UV range are UVA (320–400 nm), UVB (290–320 nm), or UVC (100–290 nm). Experimental validation was carried out for EMC, quercetin, and resveratrol, demonstrating the consistency of the computational method. Results obtained suggest that resveratrol is a candidate for use in sunscreens. The study provided relevant information about the in silico predictive power of natural molecules with the potential for use as photoprotective adjuvants, which may result in fewer time and resource expenditures in the search for photoprotective compounds.

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