Computational Antioxidant Capacity Simulation (CAOCS): A Novel Framework of Antioxidant Capacity Profiling
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Sunday O. Idowu
Abstract
Inconsistent ranking is a well-known drawback of antioxidant capacity (AOC) profiling methodologies that use free-radical species as oxidant. This problem leads to assay results that are not biorelevant. Linear free energy relationships (LFER) theory predicts proton transfer (PT) kinetics as a surrogate for biorelevant hydrogen atom transfer (HAT) kinetics. Computational antioxidant capacity simulation (CAOCS), based on real-time proton transfer kinetics modeling (PTKM) of polyphenols and phenol-like small molecules, inspired a novel AOC profiling methodology.
Kinetic data acquired by incremental addition of resorcinol to an oxidized probe (phenol red), was fitted to mono-exponential decay equation (MED). Absorbance decay data from strongly antioxidant phenol-like molecules (e.g. ascorbic acid) and a new chromogenic probe (phenolphthalein) was fitted to MED and bi-exponential decay equation. The preferred model and corresponding best-fit rate constant (Kptt) was identified by comparison of fits, using Akaike’s Information Criterion (AICc).
Photometric phenolphthalein assay (PPA)-derived metric was normalized with photometric phenol red assay (PPRA) results by using a function developed from proton concentration differential between phenolphthalein and phenol red, with respect to decay threshold to plateau (assay endpoint) interval. pKa dependence of the CAOCS’ metric is a signature of structure–function relationships, and hence, biorelevance.
It is shown, unambiguously, that a combination of two phenolic probe molecules, an analytical system devoid of free radicals, and statistical identification of preferred exponential decay fit to PT kinetics data, constitutes a novel algorithm for AOC profiling of polyphenols and phenol-like molecules. This methodology holds a promise of utility in quality assurance of dietary supplements.
Acknowledgement
The author thanks Tope Obe, Keji Adeyemo and Segun Aderibigbe for their technical assistance.
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©2014 by Walter de Gruyter Berlin / Boston
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Articles in the same Issue
- Frontmatter
- Application of Finite Element Method for Modeling of Multi-tube Fixed Bed Catalytic Reactors
- Using a Fractional Experimental Design for the Study of the Tensile Strength of a Film of Polyethylene Plastic Degradable
- CFD Modeling and Experimental Study of a Spray Dryer Performance
- Computational Antioxidant Capacity Simulation (CAOCS): A Novel Framework of Antioxidant Capacity Profiling
- WPC Soft: Prototype Simulation Software to Predict the Internal Changes During Hot Pressing of Wood Plastic Composites
- Genetic Algorithm Approach to Optimize Biodiesel Production by Ultrasonic System
- Classical and Neural Network–Based Approach of Model Predictive Control for Binary Continuous Distillation Column
- Modeling, Simulation, and Configuration Improvement of Horizontal Ammonia Synthesis Reactor
