Determining the Informatics and Conceptual DFT Study of Pigments Derived from Carotenoids of Marine Origin | Chapter 11 | New Innovations in Chemistry and Biochemistry Vol. 1

 The goal of this study was to evaluate the behaviour of five density functionals, CAM-B3LYP, LC-HPBE, MN12SX, N12SX, and B97XD, when used in conjunction with the Def2TZVP basis set and the SMD solvation model to calculate the molecular properties, chemical reactivities, and solubilities of some pigments derived from Astaxanthin, -Cryptoxanthin, Fucoxant (hexane, methanol, ethanol and water). Concep- tual Density Functional Theory was used to calculate all of the chemical reactivity characteristics for the systems (CDFT). Finally, the prospective bioavailability and druggability of the marine carotenoid pigments, as well as the bioactivity scores, were predicted using several methods already reported in the literature and previously verified during the research of other natural products originating from marine sources.

Author (S) Details

Norma Flores-Holguin
Laboratorio Virtual NANOCOSMOS, Departamento de Medio Ambiente y Energia, Centro de Investigacion en Materiales Avanzados, Chihuahua, Chih 31136, Mexico.

Juan Frau
Departament de Quimica, Facultad de Ciencias, Universitat de les Illes Balears, Palma de Mallorca, E-07122, Spain.

Daniel Glossman-Mitnik
Laboratorio Virtual NANOCOSMOS, Departamento de Medio Ambiente y Energia, Centro de Investigacion en Materiales Avanzados, Chihuahua, Chih 31136, Mexico.

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