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Chemical Reactivity Properties, Solubilities, and Bioactivity Scores of Some Pigments Derived from Carotenoids of Marine Origin through Conceptual DFT Descriptors
Joint Authors
Frau, Juan
Glossman-Mitnik, Daniel
Flores-Holguín, Norma
Source
Issue
Vol. 2019, Issue 2019 (31 Dec. 2019), pp.1-12, 12 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2019-10-13
Country of Publication
Egypt
No. of Pages
12
Main Subjects
Abstract EN
Five density functionals, CAM-B3LYP, LC-ωHPBE, MN12SX, N12SX, and ωB97XD, 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, β-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.
American Psychological Association (APA)
Flores-Holguín, Norma& Frau, Juan& Glossman-Mitnik, Daniel. 2019. Chemical Reactivity Properties, Solubilities, and Bioactivity Scores of Some Pigments Derived from Carotenoids of Marine Origin through Conceptual DFT Descriptors. Journal of Chemistry،Vol. 2019, no. 2019, pp.1-12.
https://search.emarefa.net/detail/BIM-1172102
Modern Language Association (MLA)
Flores-Holguín, Norma…[et al.]. Chemical Reactivity Properties, Solubilities, and Bioactivity Scores of Some Pigments Derived from Carotenoids of Marine Origin through Conceptual DFT Descriptors. Journal of Chemistry No. 2019 (2019), pp.1-12.
https://search.emarefa.net/detail/BIM-1172102
American Medical Association (AMA)
Flores-Holguín, Norma& Frau, Juan& Glossman-Mitnik, Daniel. Chemical Reactivity Properties, Solubilities, and Bioactivity Scores of Some Pigments Derived from Carotenoids of Marine Origin through Conceptual DFT Descriptors. Journal of Chemistry. 2019. Vol. 2019, no. 2019, pp.1-12.
https://search.emarefa.net/detail/BIM-1172102
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1172102