Quantitative Relationships between structures of flavonoids, antioxidative effects and energy based on conceptual DFT molecular fields

Quantitative Relationships between structures of flavonoids, antioxidative effects and energy based on conceptual DFT molecular fields

A quantitative structure activity relationship (QSAR) study of twenty four flavonoid derivatives with antioxidants activity was performed by best multi linear regression method (BMLR),using HOMOLOMO and Fukui indices descriptors. These indices are obtained at DFT/B3LYP level of chemical quantum t...

Full description

Bibliographic Details
Main Authors: H. DJERADI, A. RAHMOUNI, A. CHERITI
Format: Article
Language:English
Published: Phytochemistry & Organic Synthesis Laboratory 2019-03-01
Series:PhytoChem & BioSub Journal
Online Access:https://drive.google.com/file/d/1p9dt3RAoyBAkUcJHzs_Fux2BbH1W1Twf/view?usp=sharing
id doaj-635c80c3925a4065a75fb4a9b7a80c32
record_format Article
spelling doaj-635c80c3925a4065a75fb4a9b7a80c322020-11-25T02:03:07ZengPhytochemistry & Organic Synthesis LaboratoryPhytoChem & BioSub Journal2170-17682170-17682019-03-011315872Quantitative Relationships between structures of flavonoids, antioxidative effects and energy based on conceptual DFT molecular fields H. DJERADI0A. RAHMOUNI 1A. CHERITI2Phytochemistry & Organic Synthesis Laboratory, UTMB, 08000, Bechar, AlgeriaModelisation & Calcul Methods Laboratory, UMTS, 20000, Saida, AlgeriaPhytochemistry & Organic Synthesis Laboratory, UTMB, 08000, Bechar, AlgeriaA quantitative structure activity relationship (QSAR) study of twenty four flavonoid derivatives with antioxidants activity was performed by best multi linear regression method (BMLR),using HOMOLOMO and Fukui indices descriptors. These indices are obtained at DFT/B3LYP level of chemical quantum theory. Two QSAR models were established. A good correlation coefficient (R2 =0.826) is obtained for HOMOLUMO analysis and R2 =0.7015) for Fukui indices descriptors. The excellent correlation between the IC50 and the above mentioned DFT based descriptors lead us to predict new antioxidants having very good antioxidant activity https://drive.google.com/file/d/1p9dt3RAoyBAkUcJHzs_Fux2BbH1W1Twf/view?usp=sharing
collection DOAJ
language English
format Article
sources DOAJ
author H. DJERADI
A. RAHMOUNI
A. CHERITI
spellingShingle H. DJERADI
A. RAHMOUNI
A. CHERITI
Quantitative Relationships between structures of flavonoids, antioxidative effects and energy based on conceptual DFT molecular fields
PhytoChem & BioSub Journal
author_facet H. DJERADI
A. RAHMOUNI
A. CHERITI
author_sort H. DJERADI
title Quantitative Relationships between structures of flavonoids, antioxidative effects and energy based on conceptual DFT molecular fields
title_short Quantitative Relationships between structures of flavonoids, antioxidative effects and energy based on conceptual DFT molecular fields
title_full Quantitative Relationships between structures of flavonoids, antioxidative effects and energy based on conceptual DFT molecular fields
title_fullStr Quantitative Relationships between structures of flavonoids, antioxidative effects and energy based on conceptual DFT molecular fields
title_full_unstemmed Quantitative Relationships between structures of flavonoids, antioxidative effects and energy based on conceptual DFT molecular fields
title_sort quantitative relationships between structures of flavonoids, antioxidative effects and energy based on conceptual dft molecular fields
publisher Phytochemistry & Organic Synthesis Laboratory
series PhytoChem & BioSub Journal
issn 2170-1768
2170-1768
publishDate 2019-03-01
description A quantitative structure activity relationship (QSAR) study of twenty four flavonoid derivatives with antioxidants activity was performed by best multi linear regression method (BMLR),using HOMOLOMO and Fukui indices descriptors. These indices are obtained at DFT/B3LYP level of chemical quantum theory. Two QSAR models were established. A good correlation coefficient (R2 =0.826) is obtained for HOMOLUMO analysis and R2 =0.7015) for Fukui indices descriptors. The excellent correlation between the IC50 and the above mentioned DFT based descriptors lead us to predict new antioxidants having very good antioxidant activity
url https://drive.google.com/file/d/1p9dt3RAoyBAkUcJHzs_Fux2BbH1W1Twf/view?usp=sharing
work_keys_str_mv AT hdjeradi quantitativerelationshipsbetweenstructuresofflavonoidsantioxidativeeffectsandenergybasedonconceptualdftmolecularfields
AT arahmouni quantitativerelationshipsbetweenstructuresofflavonoidsantioxidativeeffectsandenergybasedonconceptualdftmolecularfields
AT acheriti quantitativerelationshipsbetweenstructuresofflavonoidsantioxidativeeffectsandenergybasedonconceptualdftmolecularfields
_version_ 1724949389758169088

Similar Items