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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Main Authors:	Norma Flores-Holguín, Juan Frau, Daniel Glossman-Mitnik
Format:	Article
Language:	English
Published:	MDPI AG 2019-09-01
Series:	Molecules
Subjects:	Papuamides Chemical Reactivity Theory pKa bioavailability bioactivity scores
Online Access:	https://www.mdpi.com/1420-3049/24/18/3312

id	doaj-0947ab49c6604cb18b1e207e23aff695
record_format	Article
spelling	doaj-0947ab49c6604cb18b1e207e23aff6952020-11-25T02:14:07ZengMDPI AGMolecules1420-30492019-09-012418331210.3390/molecules24183312molecules24183312Calculation of the Global and Local Conceptual DFT Indices for the Prediction of the Chemical Reactivity Properties of Papuamides A–F Marine DrugsNorma Flores-Holguín0Juan Frau1Daniel Glossman-Mitnik2Laboratorio Virtual NANOCOSMOS, Departamento de Medio Ambiente y Energía, Centro de Investigación en Materiales Avanzados, Miguel de Cervantes 120, Complejo Industrial Chihuahua, Chihuahua 31136, MexicoDepartament de Química, Universitat de les Illes Balears, 07122 Palma de Mallorca, SpainLaboratorio Virtual NANOCOSMOS, Departamento de Medio Ambiente y Energía, Centro de Investigación en Materiales Avanzados, Miguel de Cervantes 120, Complejo Industrial Chihuahua, Chihuahua 31136, MexicoA 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.https://www.mdpi.com/1420-3049/24/18/3312PapuamidesChemical Reactivity TheorypKabioavailabilitybioactivity scores
collection	DOAJ
language	English
format	Article
sources	DOAJ
author	Norma Flores-Holguín Juan Frau Daniel Glossman-Mitnik
spellingShingle	Norma Flores-Holguín Juan Frau Daniel Glossman-Mitnik Calculation of the Global and Local Conceptual DFT Indices for the Prediction of the Chemical Reactivity Properties of Papuamides A–F Marine Drugs Molecules Papuamides Chemical Reactivity Theory pKa bioavailability bioactivity scores
author_facet	Norma Flores-Holguín Juan Frau Daniel Glossman-Mitnik
author_sort	Norma Flores-Holguín
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_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_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_sort	calculation of the global and local conceptual dft indices for the prediction of the chemical reactivity properties of papuamides a–f marine drugs
publisher	MDPI AG
series	Molecules
issn	1420-3049
publishDate	2019-09-01
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.
topic	Papuamides Chemical Reactivity Theory pKa bioavailability bioactivity scores
url	https://www.mdpi.com/1420-3049/24/18/3312
work_keys_str_mv	AT normafloresholguin calculationoftheglobalandlocalconceptualdftindicesforthepredictionofthechemicalreactivitypropertiesofpapuamidesafmarinedrugs AT juanfrau calculationoftheglobalandlocalconceptualdftindicesforthepredictionofthechemicalreactivitypropertiesofpapuamidesafmarinedrugs AT danielglossmanmitnik calculationoftheglobalandlocalconceptualdftindicesforthepredictionofthechemicalreactivitypropertiesofpapuamidesafmarinedrugs
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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

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