An in-silico study to gain a comprehensive understanding of the effects of glucosylation on quercetin properties
Autor
Hozhabr Araghi, Samira
Amalraj, John
Sadeghi Googheri, Motahare
Pyarasani, Radha D.
Mohammad Sadegh, Mohammad Sadegh
Fecha
2023Resumen
In order to gain a molecular understanding of why quercetin characteristics are altered by glucosylation, DFT calculations and MD simulations were utilized. According to DFT findings, glucosylation of quercetin altered its structural stability, molecular polarity, molecular polarizability, and Gibbs free energy of transfer, which gives a molecular explanation for the observed alterations in the aqueous solubility and lipophilicity of derivatives. The outcomes of MD simulations also demonstrated how the various hydroxyl groups of quercetin interact with solvent molecules and how glucosylation can have an impact on that. Additionally, it was shown that glucosylation often increased the number of hydrogen bonds and the nonbonded interaction energies between the molecules of the solvent and the solute. The solubility behavior of glucosylated derivatives in water and alcoholic solvents can be reasonably interpreted molecularly using these results, which could suggest approaches for improving the features of these kinds of bioactive compounds.
Fuente
Computational and Theoretical Chemistry, 1220, 113981Link de Acceso
Click aquí para ver el documentoIdentificador DOI
doi.org/10.1016/j.comptc.2022.113981Colecciones
La publicación tiene asociados los siguientes ficheros de licencia: