A novel combinatorial approach integrating experimental and computational analysis of antioxidant activity:...

Area of Science:

• Biochemistry
• Computational Chemistry
• Cardiovascular Science

Background:

• Cardiovascular disease (CVD) is a leading global health issue, with oxidative stress driving its progression through lipid peroxidation and inflammation.
• Antioxidants combat oxidative stress by inhibiting free radical damage, crucial for preventing conditions like atherosclerosis.
• Understanding how serum environments influence antioxidant efficacy is vital for developing targeted interventions.

Purpose of the Study:

• To assess the antioxidant activity of L-ascorbic acid (vitamin C) and catechin in normal and hypertriglyceridemic serum.
• To investigate the impact of hydrophobic serum environments on antioxidant efficacy using computational models.
• To explore a combinatorial approach combining experimental assays and computational simulations for antioxidant evaluation.

Main Methods:

• Optimized the Ferric Reducing Ability of Plasma (FRAP) assay at a microscale to measure antioxidant activity.
• Utilized computational models (Gaussian software) to simulate hydrophilic and hydrophobic serum environments.
• Calculated free energy changes and bond dissociation energy (BDE) via the hydrogen atom transfer (HAT) mechanism.

Main Results:

• Experimental and computational findings demonstrated varying antioxidant activities based on serum composition.
• Hypertriglyceridemic serum, with its increased lipid content, influenced the efficacy of tested antioxidants.
• Computational models accurately predicted antioxidant behavior in different simulated serum environments, aligning with experimental data.

Conclusions:

• A novel combinatorial approach effectively assesses antioxidant activity in diverse serum conditions, including hypertriglyceridemic states.
• Findings provide valuable insights into how serum lipid profiles modulate antioxidant function.
• This research holds potential for informing clinical strategies aimed at managing cardiovascular disease through antioxidant therapies.