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.
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Posté Le : 26/02/2024
Posté par : einstein
Ecrit par : - Djeradi H. - Rahmouni A. - Cheriti A.
Source : PhytoChem & BioSub Journal Volume 8, Numéro 4, Pages 205-213 2014-12-30