Statistical Analysis of the Relationship Between Antioxidant Activity and the Structure of Flavonoid Compounds

Author:

Glevitzky Ioana,Dumitrel Gabriela Alina,Glevitzky Mirel,Pasca Bianca,Otrisal Pavel,Bungau Simona,Cioca Gabriela,Pantis Carmen,Popa Maria

Abstract

Using different methods of statistics, this paper aims to highlight the potential link between the antioxidant activity of flavonoids and the corresponding molecular descriptors. By calculating the descriptors (van der Waals surface (A), molar volume (V), partition coefficient (LogP), refractivity (R), polarizability (a), forming heat (Hformation), hydration energy (Ehidr), the dipole moment (mt)), together with antioxidant activities (RSA) calculated or taken from the literature, number of phenolic -OH groups and the presence (2) or absence (1) of C2=C3 double bond) for 29 flavonoid compounds and by intercorrelation between the studied parameters, the link between the number of phenolic groups grafted to the basic structure of flavonoids and their antioxidant activity was confirmed. Simultaneously, by using the chi-squared test and the intercorrelations matrix, a satisfactorily correlation coefficient (r2=0.5678; r=0.7536) between the structure of the flavonoids and their activity was obtained, fact that confirms the correlation of the antioxidant activity with the number of -OH phenolic groups.

Publisher

Revista de Chimie SRL

Subject

General Chemistry,Materials Science (miscellaneous),Materials Chemistry,Process Chemistry and Technology,General Engineering,General Biochemistry, Genetics and Molecular Biology,General Medicine,General Pharmacology, Toxicology and Pharmaceutics

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