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Calculation of the Global and Local Conceptual DFT Indices for the Prediction of the Chemical Reactivity Properties of Papuamides A–F Marine Drugs

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 ch...

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Detalles Bibliográficos
Autores principales: Flores-Holguín, Norma, Frau, Juan, Glossman-Mitnik, Daniel
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2019
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6767314/
https://www.ncbi.nlm.nih.gov/pubmed/31514433
http://dx.doi.org/10.3390/molecules24183312
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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 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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spelling pubmed-67673142019-10-02 Calculation of the Global and Local Conceptual DFT Indices for the Prediction of the Chemical Reactivity Properties of Papuamides A–F Marine Drugs Flores-Holguín, Norma Frau, Juan Glossman-Mitnik, Daniel Molecules Article 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. MDPI 2019-09-11 /pmc/articles/PMC6767314/ /pubmed/31514433 http://dx.doi.org/10.3390/molecules24183312 Text en © 2019 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
Calculation of the Global and Local Conceptual DFT Indices for the Prediction of the Chemical Reactivity Properties of Papuamides A–F Marine Drugs
title Calculation of the Global and Local Conceptual DFT Indices for the Prediction of the Chemical Reactivity Properties of Papuamides A–F Marine Drugs
title_full Calculation of the Global and Local Conceptual DFT Indices for the Prediction of the Chemical Reactivity Properties of Papuamides A–F Marine Drugs
title_fullStr Calculation of the Global and Local Conceptual DFT Indices for the Prediction of the Chemical Reactivity Properties of Papuamides A–F Marine Drugs
title_full_unstemmed Calculation of the Global and Local Conceptual DFT Indices for the Prediction of the Chemical Reactivity Properties of Papuamides A–F Marine Drugs
title_short Calculation of the Global and Local Conceptual DFT Indices for the Prediction of the Chemical Reactivity Properties of Papuamides A–F Marine Drugs
title_sort calculation of the global and local conceptual dft indices for the prediction of the chemical reactivity properties of papuamides a–f marine drugs
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6767314/
https://www.ncbi.nlm.nih.gov/pubmed/31514433
http://dx.doi.org/10.3390/molecules24183312
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