Theoretical Prediction of the Color Expression of Malvidin 3-Glucoside by In Silico Tristimulus Colorimetry: Effects of Structure Conformational Changes and Molecular Interactions
The development of in silico methods for accurately predicting the perceived color of wine pigments is still a challenge for current theoretical approaches. In this work, computational tools (docking and molecular dynamics) in conjunction with TD-DFT calculations and the basis of tristimulus colorim...
| Autores: | , , , , , |
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| Formato: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2025 |
| País: | España |
| Recursos: | Universidad de Sevilla (US) |
| Repositorio: | idUS. Depósito de Investigación de la Universidad de Sevilla |
| OAI Identifier: | oai:idus.us.es:11441/176673 |
| Acesso em linha: | https://hdl.handle.net/11441/176673 https://doi.org/10.3390/app15084238 |
| Access Level: | acceso abierto |
| Palavra-chave: | Chemical composition Phenolic compounds In silico colorimetry Computational modelling Malvidin 3-glucoside Color |
| Resumo: | The development of in silico methods for accurately predicting the perceived color of wine pigments is still a challenge for current theoretical approaches. In this work, computational tools (docking and molecular dynamics) in conjunction with TD-DFT calculations and the basis of tristimulus colorimetry in the CIELAB color space were applied to study the molecular mechanisms involved in the color expression of malvidin 3-glucoside. The 3D structure of different malvidin 3-glucoside conformers was obtained, and the theoretical visible spectra were computed, providing insight into the effects of the internal distortions of the flavylium chromophore (involving the dihedral angle) and non-covalent interactions (with a grape seed peptide) on the predicted color due to copigmentation phenomena. The results show a strong relationship between the conformational changes of the flavylium cation and the predicted CIELAB parameters, mainly the hue. The simulated malvidin 3-glucoside–grape seed peptide interactions allowed a good hue prediction of energetically favorable conformations of anthocyanin complexes as part of the comprehensive appearance in wines. |
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