Quantitative Structure-Antioxidant Activity Relationship of Quercetin and its New Synthetised Derivatives

Abstract

Interest in the biological activity of the flavonoids increases due to the potential health benefits of these polyphenolic components of foodstuff. Our research investigates biological properties of the flavonoids and their new synthetized derivatives, focuses on the relationship between their antioxidant activity and their chemical structures. Quantitative structure-activity relationship (QSAR) attempts to correlate chemical structure with biological activity using statistical approaches. It is the process by which chemical structure of a molecule is quantitatively correlated with a well defined process, such as biological activity, that can be expressed quantitatively as the concentration of a substance required to give a certain biological response. When physicochemical properties or structures are expressed by numbers, the mathematical relation can be formed between the two. The mathematical expression can then be used to predict the biological response of other chemical compounds. QSARs represent predictive models derived from application of statistical tools correlating antioxidant activity (including desirable therapeutic effect and undesirable side effects) of chemicals with descriptors representative of molecular structure and properties. Obtaining a good QSAR model depends on many factors, such as the quality of biological data, the choice of descriptors and statistical methods. Any QSAR modeling should ultimately lead to statistically robust models capable of making accurate and reliable predictions of biological activities of new untested compounds. © 2012, Versita. All rights reserved.