Structure Activity Relationship Analysis of Antioxidant Activity of Simple Benzene Carboxylic Acids Group Based on Multiple Linear Regression

Abstract

A multivariate analysis of the quantitative relationship of antioxidant structure and activity of a series of benzoic acid derivatives based on computational chemical properties was calculated. The parameters were obtained from the optimized structure of ionization pKa and hydrophobic ClogP while the compound activity was obtained from the literature. Analysis of the relationship between antioxidant activity and chemical properties of the compound was performed with the SPSS 21 program. The analysis result gives the best equation model as follows: Log 1 / IC50 = –1.514 + 0,516 log P + 0.087 pKa (n = 10 r = 0,962 SE = 0,301 Fcalc./Ftable = 1,422).

Structure-Antioxidant Capacity Relationships of the Dihydroxy Derivatives of Benzaldehyde and Benzoic Acid

“…The possible relationship between structure and antioxidant activity has been tested on many occasions for different chemicals, such as flavonoids and phenolic acids, 26,27 polyphenols 28 and benzoic acid derivatives. [29][30][31] The compounds investigated do not usually have a common structure except, of course, the aromatic ring and the presence of one or more -OH groups. In these reports, flavonoids, phenylpropenoic acids, mono-di and triphenols, etc.…”