Identifier to cite or link to this item: http://hdl.handle.net/20.500.13003/15175
Calculation of the Global and Local Conceptual DFT Indices for the Prediction of the Chemical Reactivity Properties of Papuamides A-F Marine Drugs
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eISSN: 1420-3049
WOS ID: 000488830500104
Scopus EID: 2-s2.0-85072141836
PMID: 31514433
Embase PUI: L629319550
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2019-09Document type
research articleCitation
Flores-Holguin N, Frau J, Glossman-Mitnik D. Calculation of the Global and Local Conceptual DFT Indices for the Prediction of the Chemical Reactivity Properties of Papuamides A-F Marine Drugs. Molecules. 2019 Sep;24(18):3312.Abstract
A well-behaved model chemistry previously validated for the study of the chemical reactivity of peptides was considered for the calculation of the molecular properties and structures of the Papuamide family of marine peptides. A methodology based on Conceptual Density Functional Theory (CDFT) was chosen for the determination of the reactivity descriptors. The molecular active sites were associated with the active regions of the molecules related to the nucleophilic and electrophilic Parr functions. Finally, the drug-likenesses and the bioactivity scores for the Papuamide peptides were predicted through a homology methodology relating them with the calculated reactivity descriptors, while other properties such as the pKas were determined following a methodology developed by our group.
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https://dx.doi.org/10.3390/molecules24183312MeSH
DepsipeptidesAquatic Organisms
Density Functional Theory
Models, Molecular
Biological Availability
Chemical Phenomena
DeCS
Disponibilidad BiológicaModelos Moleculares
Teoría Funcional de la Densidad
Organismos Acuáticos
Fenómenos Químicos
Depsipéptidos