2026-04-30T10:28:18Zhttps://repisalud.isciii.es/rest/oai/requestoai:repisalud.isciii.es:20.500.12105/227252024-11-28T22:20:33Zcom_20.500.12105_15322com_20.500.12105_2051col_20.500.12105_16967
Repisalud
author
Flores-Holguin, Norma
author
Frau, Juan
author
Glossman-Mitnik, Daniel
2024-09-10T13:08:59Z
2024-09-10T13:08:59Z
2019-10-13
Flores-Holguin N, Frau J, Glossman-Mitnik D. Chemical Reactivity Properties, Solubilities, and Bioactivity Scores of Some Pigments Derived from Carotenoids of Marine Origin through Conceptual DFT Descriptors. J Chem. 2019 Oct 13;2019:9624108.
10.1155/2019/9624108
2090-9071
2090-9063
Journal of Chemistry
http://hdl.handle.net/20.500.13003/14109
2-s2.0-85074269884
https://hdl.handle.net/20.500.12105/22725
493093200004
Five density functionals, CAM-B3LYP, LC-omega HPBE, MN12SX, N12SX, and omega B97XD, in connection with the Def2TZVP basis set were assessed together with the SMD solvation model for the calculation of the molecular properties, chemical reactivities, and solubilities of some pigments derived from astaxanthin, beta-cryptoxanthin, fucoxanthin, myxol, siphonaxanthin, siphonein, and zeaxanthin marine carotenoids in the presence of different solvents (hexane, methanol, ethanol, and water). All the chemical reactivity descriptors for the systems were calculated via conceptual density functional theory (CDFT). Finally, the potential bioavailability and druggability as well as the bioactivity scores for the marine carotenoid pigments were predicted through different methodologies already reported in the literature, which have been previously validated during the study of other natural products obtained from marine sources.
eng
Chemical Reactivity Properties, Solubilities, and Bioactivity Scores of Some Pigments Derived from Carotenoids of Marine Origin through Conceptual DFT Descriptors
research article