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Conceptual DFT-Based Computational Peptidology of Marine Natural Compounds: Discodermins A–H

A methodology based on the concepts that arise from Density Functional Theory named Conceptual Density Functional Theory (CDFT) was chosen for the calculation of some global and local reactivity descriptors of the Discodermins A–H family of marine peptides through the consideration of the KID (Koopm...

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Autores principales: Flores-Holguín, Norma, Frau, Juan, Glossman-Mitnik, Daniel
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7570683/
https://www.ncbi.nlm.nih.gov/pubmed/32932850
http://dx.doi.org/10.3390/molecules25184158
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author Flores-Holguín, Norma
Frau, Juan
Glossman-Mitnik, Daniel
author_facet Flores-Holguín, Norma
Frau, Juan
Glossman-Mitnik, Daniel
author_sort Flores-Holguín, Norma
collection PubMed
description A methodology based on the concepts that arise from Density Functional Theory named Conceptual Density Functional Theory (CDFT) was chosen for the calculation of some global and local reactivity descriptors of the Discodermins A–H family of marine peptides through the consideration of the KID (Koopmans in DFT) technique that was successfully used in previous studies of this kind of molecular systems. The determination of active sites of the studied molecules for different kinds of reactivities was achieved by resorting to some CDFT-based descriptors like the Fukui functions as well as the Parr functions derived from Molecular Electron Density Theory (MEDT). A few properties identified with their ability to behave as a drug and the bioactivity of the peptides considered in this examination were acquired by depending on a homology model by studying the correlation with the known bioactivity of related molecules in their interaction with various biological receptors. With the further object of analyzing their bioactivity, some parameters of usefulness for future QSAR studies, their predicted biological targets, and the ADME (Absorption, Distribution, Metabolism, and Excretion) parameters related to the Discodermins A–H pharmacokinetics are also reported.
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spelling pubmed-75706832020-10-28 Conceptual DFT-Based Computational Peptidology of Marine Natural Compounds: Discodermins A–H Flores-Holguín, Norma Frau, Juan Glossman-Mitnik, Daniel Molecules Article A methodology based on the concepts that arise from Density Functional Theory named Conceptual Density Functional Theory (CDFT) was chosen for the calculation of some global and local reactivity descriptors of the Discodermins A–H family of marine peptides through the consideration of the KID (Koopmans in DFT) technique that was successfully used in previous studies of this kind of molecular systems. The determination of active sites of the studied molecules for different kinds of reactivities was achieved by resorting to some CDFT-based descriptors like the Fukui functions as well as the Parr functions derived from Molecular Electron Density Theory (MEDT). A few properties identified with their ability to behave as a drug and the bioactivity of the peptides considered in this examination were acquired by depending on a homology model by studying the correlation with the known bioactivity of related molecules in their interaction with various biological receptors. With the further object of analyzing their bioactivity, some parameters of usefulness for future QSAR studies, their predicted biological targets, and the ADME (Absorption, Distribution, Metabolism, and Excretion) parameters related to the Discodermins A–H pharmacokinetics are also reported. MDPI 2020-09-11 /pmc/articles/PMC7570683/ /pubmed/32932850 http://dx.doi.org/10.3390/molecules25184158 Text en © 2020 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
Flores-Holguín, Norma
Frau, Juan
Glossman-Mitnik, Daniel
Conceptual DFT-Based Computational Peptidology of Marine Natural Compounds: Discodermins A–H
title Conceptual DFT-Based Computational Peptidology of Marine Natural Compounds: Discodermins A–H
title_full Conceptual DFT-Based Computational Peptidology of Marine Natural Compounds: Discodermins A–H
title_fullStr Conceptual DFT-Based Computational Peptidology of Marine Natural Compounds: Discodermins A–H
title_full_unstemmed Conceptual DFT-Based Computational Peptidology of Marine Natural Compounds: Discodermins A–H
title_short Conceptual DFT-Based Computational Peptidology of Marine Natural Compounds: Discodermins A–H
title_sort conceptual dft-based computational peptidology of marine natural compounds: discodermins a–h
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7570683/
https://www.ncbi.nlm.nih.gov/pubmed/32932850
http://dx.doi.org/10.3390/molecules25184158
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