Theoretical Reactivity Study of Indol-4-Ones and Their Correlation with Antifungal Activity

Theoretical Reactivity Study of Indol-4-Ones and Their Correlation with Antifungal Activity

Chemical reactivity descriptors of indol-4-ones obtained via density functional theory (DFT) and hard–soft acid–base (HSAB) principle were calculated to prove their contribution in antifungal activity [...]

Bibliographic Details
Main Authors: María de los Ángeles Zermeño-Macías, Marco Martín González-Chávez, Francisco Méndez, Rodolfo González-Chávez, Arlette Richaud
Format: Article
Language:English
Published: MDPI AG 2017-03-01
Series:Molecules
Subjects:
DFT
HSAB principle
indol-4-ones
Fukui function
MEP
antifungal activity
structure-activity analysis
Online Access:http://www.mdpi.com/1420-3049/22/3/427
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spelling doaj-f9834c1057d94237b932788d464fdf172020-11-25T00:51:45ZengMDPI AGMolecules1420-30492017-03-0122342710.3390/molecules22030427molecules22030427Theoretical Reactivity Study of Indol-4-Ones and Their Correlation with Antifungal ActivityMaría de los Ángeles Zermeño-Macías0Marco Martín González-Chávez1Francisco Méndez2Rodolfo González-Chávez3Arlette Richaud4Posgrado en Ciencias Farmacobiológicas, Universidad Autónoma de San Luis Potosí, 78210 San Luis Potosí, MexicoFacultad de Ciencias Químicas, Universidad Autónoma de San Luis Potosí, Av. Dr. Manuel Nava No. 6 Zona Universitaria, 78210 San Luis Potosí, MexicoDepartamento de Química, División de Ciencias Básicas e Ingeniería, Universidad Autónoma Metropolitana, Unidad Iztapalapa, 09340 Ciudad de México, MexicoFacultad de Ciencias Químicas, Universidad Autónoma de San Luis Potosí, Av. Dr. Manuel Nava No. 6 Zona Universitaria, 78210 San Luis Potosí, MexicoDepartamento de Química, División de Ciencias Básicas e Ingeniería, Universidad Autónoma Metropolitana, Unidad Iztapalapa, 09340 Ciudad de México, MexicoChemical reactivity descriptors of indol-4-ones obtained via density functional theory (DFT) and hard–soft acid–base (HSAB) principle were calculated to prove their contribution in antifungal activity [...]http://www.mdpi.com/1420-3049/22/3/427DFTHSAB principleindol-4-onesFukui functionMEPantifungal activitystructure-activity analysis
collection DOAJ
language English
format Article
sources DOAJ
author María de los Ángeles Zermeño-Macías
Marco Martín González-Chávez
Francisco Méndez
Rodolfo González-Chávez
Arlette Richaud
spellingShingle María de los Ángeles Zermeño-Macías
Marco Martín González-Chávez
Francisco Méndez
Rodolfo González-Chávez
Arlette Richaud
Theoretical Reactivity Study of Indol-4-Ones and Their Correlation with Antifungal Activity
Molecules
DFT
HSAB principle
indol-4-ones
Fukui function
MEP
antifungal activity
structure-activity analysis
author_facet María de los Ángeles Zermeño-Macías
Marco Martín González-Chávez
Francisco Méndez
Rodolfo González-Chávez
Arlette Richaud
author_sort María de los Ángeles Zermeño-Macías
title Theoretical Reactivity Study of Indol-4-Ones and Their Correlation with Antifungal Activity
title_short Theoretical Reactivity Study of Indol-4-Ones and Their Correlation with Antifungal Activity
title_full Theoretical Reactivity Study of Indol-4-Ones and Their Correlation with Antifungal Activity
title_fullStr Theoretical Reactivity Study of Indol-4-Ones and Their Correlation with Antifungal Activity
title_full_unstemmed Theoretical Reactivity Study of Indol-4-Ones and Their Correlation with Antifungal Activity
title_sort theoretical reactivity study of indol-4-ones and their correlation with antifungal activity
publisher MDPI AG
series Molecules
issn 1420-3049
publishDate 2017-03-01
description Chemical reactivity descriptors of indol-4-ones obtained via density functional theory (DFT) and hard–soft acid–base (HSAB) principle were calculated to prove their contribution in antifungal activity [...]
topic DFT
HSAB principle
indol-4-ones
Fukui function
MEP
antifungal activity
structure-activity analysis
url http://www.mdpi.com/1420-3049/22/3/427
work_keys_str_mv AT mariadelosangeleszermenomacias theoreticalreactivitystudyofindol4onesandtheircorrelationwithantifungalactivity
AT marcomartingonzalezchavez theoreticalreactivitystudyofindol4onesandtheircorrelationwithantifungalactivity
AT franciscomendez theoreticalreactivitystudyofindol4onesandtheircorrelationwithantifungalactivity
AT rodolfogonzalezchavez theoreticalreactivitystudyofindol4onesandtheircorrelationwithantifungalactivity
AT arletterichaud theoreticalreactivitystudyofindol4onesandtheircorrelationwithantifungalactivity
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