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Chemical Reactivity Properties, pK(a) Values, AGEs Inhibitor Abilities and Bioactivity Scores of the Mirabamides A–H Peptides of Marine Origin Studied by Means of Conceptual DFT
The MN12SX density functional, in connection with the Def2TZVP basis set, was assessed, together with the SMD solvation model (Solvation Model based on the Density), for calculation of the molecular properties and structure of a group of peptides of marine origin named Mirabamides A–H. All the chemi...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
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MDPI
2018
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6163382/ https://www.ncbi.nlm.nih.gov/pubmed/30154377 http://dx.doi.org/10.3390/md16090302 |
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author | Frau, Juan Flores-Holguín, Norma Glossman-Mitnik, Daniel |
author_facet | Frau, Juan Flores-Holguín, Norma Glossman-Mitnik, Daniel |
author_sort | Frau, Juan |
collection | PubMed |
description | The MN12SX density functional, in connection with the Def2TZVP basis set, was assessed, together with the SMD solvation model (Solvation Model based on the Density), for calculation of the molecular properties and structure of a group of peptides of marine origin named Mirabamides A–H. All the chemical reactivity descriptors for the systems were calculated via Conceptual Density Functional Theory (CDFT). The active sites suitable for nucleophilic, electrophilic, and radical attacks were chosen by linking them with the Fukui function indices, nucleophilic and electrophilic Parr functions, and condensed Dual Descriptor [Formula: see text] , respectively. Additionally, the p [Formula: see text] values for the different peptides are predicted with great accuracy as well as the ability of the studied molecule in acting as an efficient inhibitor of the formation of Advanced Glycation Endproducts (AGEs), which constitutes a useful knowledge for the development of drugs for fighting Diabetes, Alzheimer and Parkinson diseases. Finally, the bioactivity scores for the Mirabamides A–H are predicted through different methodologies. |
format | Online Article Text |
id | pubmed-6163382 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2018 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-61633822018-10-11 Chemical Reactivity Properties, pK(a) Values, AGEs Inhibitor Abilities and Bioactivity Scores of the Mirabamides A–H Peptides of Marine Origin Studied by Means of Conceptual DFT Frau, Juan Flores-Holguín, Norma Glossman-Mitnik, Daniel Mar Drugs Article The MN12SX density functional, in connection with the Def2TZVP basis set, was assessed, together with the SMD solvation model (Solvation Model based on the Density), for calculation of the molecular properties and structure of a group of peptides of marine origin named Mirabamides A–H. All the chemical reactivity descriptors for the systems were calculated via Conceptual Density Functional Theory (CDFT). The active sites suitable for nucleophilic, electrophilic, and radical attacks were chosen by linking them with the Fukui function indices, nucleophilic and electrophilic Parr functions, and condensed Dual Descriptor [Formula: see text] , respectively. Additionally, the p [Formula: see text] values for the different peptides are predicted with great accuracy as well as the ability of the studied molecule in acting as an efficient inhibitor of the formation of Advanced Glycation Endproducts (AGEs), which constitutes a useful knowledge for the development of drugs for fighting Diabetes, Alzheimer and Parkinson diseases. Finally, the bioactivity scores for the Mirabamides A–H are predicted through different methodologies. MDPI 2018-08-28 /pmc/articles/PMC6163382/ /pubmed/30154377 http://dx.doi.org/10.3390/md16090302 Text en © 2018 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Frau, Juan Flores-Holguín, Norma Glossman-Mitnik, Daniel Chemical Reactivity Properties, pK(a) Values, AGEs Inhibitor Abilities and Bioactivity Scores of the Mirabamides A–H Peptides of Marine Origin Studied by Means of Conceptual DFT |
title | Chemical Reactivity Properties, pK(a) Values, AGEs Inhibitor Abilities and Bioactivity Scores of the Mirabamides A–H Peptides of Marine Origin Studied by Means of Conceptual DFT |
title_full | Chemical Reactivity Properties, pK(a) Values, AGEs Inhibitor Abilities and Bioactivity Scores of the Mirabamides A–H Peptides of Marine Origin Studied by Means of Conceptual DFT |
title_fullStr | Chemical Reactivity Properties, pK(a) Values, AGEs Inhibitor Abilities and Bioactivity Scores of the Mirabamides A–H Peptides of Marine Origin Studied by Means of Conceptual DFT |
title_full_unstemmed | Chemical Reactivity Properties, pK(a) Values, AGEs Inhibitor Abilities and Bioactivity Scores of the Mirabamides A–H Peptides of Marine Origin Studied by Means of Conceptual DFT |
title_short | Chemical Reactivity Properties, pK(a) Values, AGEs Inhibitor Abilities and Bioactivity Scores of the Mirabamides A–H Peptides of Marine Origin Studied by Means of Conceptual DFT |
title_sort | chemical reactivity properties, pk(a) values, ages inhibitor abilities and bioactivity scores of the mirabamides a–h peptides of marine origin studied by means of conceptual dft |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6163382/ https://www.ncbi.nlm.nih.gov/pubmed/30154377 http://dx.doi.org/10.3390/md16090302 |
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