Abstract
Density functional theory (DFT) was used to explore the antioxidant properties of some naturally occurring dietary vitamins, and the reaction enthalpies related to various mechanisms of primary antioxidant action, i.e., hydrogen atom transfer, single electron transfer–proton transfer, and sequential proton loss–electron transfer were discussed in detail. B3LYP, M05-2X, and M06-2X functionals were utilized in this work. For aqueous phase studies, the integral equation formalism polarized continuum model (IEF–PCM) was employed. From the outcomes, hydrogen atom transfer (HAT) was the most probable mechanism for the antioxidant action of this class of compounds. Comparison of found results with experimental data (available in literature), vitamin C possesses the lowest enthalpy values for both proton affinity (PA) and bond dissociation energy (BDE)in the aqueous phase, suggesting it as the most promising candidate as an antioxidant. Accordingly, these computational insights encourage the design of structurally novel, simple vitamins which will be more economical and beneficial in the pharmaceutical industry.
Highlights
The origin of the harmful process called oxidative stress lies in the extreme production of free radicals such as reactive oxygen species (ROS),reactive nitrogen species (RNS), and reactive sulfur species (RSS) with half-lives of only a few nanoseconds, whose effects can seriously alter cell structures and damage biomolecules such as lipids, lipoproteins, proteins, and nucleic acids [1,2,3]
Since the sequential proton loss–electron transfer (SPLET) mechanism is the net effect of proton affinity (PA) and electron transfer enthalpy (ETE), vitamin C was again confirmed to possess the highest antioxidant potential when compared to the other dietary vitamins studied here
Antioxidant potentials of the five natural dietary vitamins were explored from the thermodynamic point of view
Summary
The origin of the harmful process called oxidative stress lies in the extreme production of free radicals such as reactive oxygen species (ROS),reactive nitrogen species (RNS), and reactive sulfur species (RSS) with half-lives of only a few nanoseconds, whose effects can seriously alter cell structures (e.g., membranes) and damage biomolecules such as lipids, lipoproteins, proteins, and nucleic acids [1,2,3]. Among various types of antioxidants, natural vitamins represent a wide group of chemically distinct, water-soluble, and biologically active compounds which serve to inhibit or delay the oxidation of important macromolecules of cells by scavenging those free radicals [4,5]. Activity of individual vitamins and their derivatives [6,7], a comparative density functional theory activity of individual vitamins and their derivatives [6,7], a comparative density functional theory study of a group of dietary vitamins (in Figure 1) was not computed In this investigation, the radical study of a group of dietary vitamins
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