Abstract
17 selected flavones derivatives, flavonoids, were analyzed through a systematic B3LYP/6-311++G** computational study with the aim of understanding the molecular factors that determine their structural and energetic properties in gas phase. Flavonoids were selected in a systematic way to infer the effect of the number and relative positions of hydroxyl groups on molecular properties. Different conformers for each flavonoid were analyzed and the strength and topology of the intramolecular hydrogen bonds studied through the computation of the corresponding torsional profiles. Atoms in a Molecule, and Natural Bond Orbital methodology was applied to the analysis of charge distribution along the studied molecules, and the intramolecular hydrogen bonds. Molecular shapes were studied through full geometry optimization, and the position of the catechol ring analyzed through dihedral scans.
Highlights
Flavonoids are compounds abundant in many fruits, vegetables and plant tissues [1,2,3,4], and included in the common daily diet of many human beings [5,6,7]
A systematic computational study on the properties of flavonoids has been carried out to get a deeper insight into their molecular properties
The complex intramolecular hydrogen bonding features have been analyzed from different approaches
Summary
Flavonoids are compounds abundant in many fruits, vegetables and plant tissues [1,2,3,4], and included in the common daily diet of many human beings [5,6,7] They have remarkable biological and medical importance [8,9], and they have attracted great attention because of their promising properties in nutrition and pharmacological fields. One of the most remarkable properties of flavonoids rises from their behavior as antioxidants [10] acting through a variety of ways, including direct inhibition of formation or activity of reactive oxygen species and interaction, inhibition, with enzymes [10,11,12] This family of molecules has a remarkable pharmacological importance as therapeutic agents. The detailed knowledge of their molecular structures, both from energetic and geometric viewpoints, is of great importance to gain a deeper insight into their possible therapeutic applications
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