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00925njm 22002777a 4500 dc Flores-Holguin, Norma author Frau, Juan author Glossman-Mitnik, Daniel author 2019-10-13 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. 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 Chemical Reactivity Properties, Solubilities, and Bioactivity Scores of Some Pigments Derived from Carotenoids of Marine Origin through Conceptual DFT Descriptors