PhytoChem & BioSub Journal
Volume 8, Numéro 4, Pages 205-213
2014-12-30
Contribution To The Study Of Antioxidant Activity For Flavonoids Compounds. Application For Qsar Modeling.
Authors : Djeradi H. . Rahmouni A. . Cheriti A. .
Abstract
During the past few years, marqued with great development in biotechnologies, the exploitation of natural substances from all sources (used as products as themselves or sources of new molecules) has attracted increasing interest from manufacturers and society. The phenomenon finds many applications in food, cosmetics and fragrance industries. From this background, and following the work done in the Phytochemistry and Organic Synthesis Laboratory (Bechar University) for the identification and characterization of natural products, Qantitative Structure Activity Relationships had been carried out to represent the antioxidant activity (log CI50) of flavonoids series and its derivatives. Quantum chemistry calculations at DFT/B3LYP scale, had been used with the calculation basis 6-31G **. The antioxidant activity values (IC50) have been reported from the literature. The correlation between the biological activity and structural properties have been obtained using the multilinear regression method. To obtain the QSAR model with high predictive capacity, the original database has been filled randomly in a training set and test set. The ranges of biological activity provided by developed QSAR model are in good accordance with the experimental data. We show in this manuscript that antioxidant activity of flavonoids and its derivatives can be linked to Fukui’s indices on some key molecules.
Keywords
flavonoids, DFT, QSAR, Antioxidant activity, Fukui’s indice.
Les articles similaires
Allaoui Messaouda
.
Cheriti Abdelkrim
.
Chebouat Elyacout
.
Dadamoussa Belkhir
.
Gherraf Nouredine
.
pages 71-79.
Benkherara Salah
.
Bordjiba Ou Ahiba
.
Boutlelis Djahra Ali
.
pages 39-48.
Ziani Nadia
.
Amirat Khadidja
.
Messadi Djelloul
.
pages 51-58.
Himed Louiza
.
Merniz Salah
.
Barkat Malika
.
pages 316-322.
