Role of Aronia melanocarpa Phenolic Compounds in PON1-Centered Lipid Metabolism and Antioxidant Defense: An Integrated Approach Utilizing ADMET and Molecular Docking
Öz
To mitigate the harmful effects of oxidative stress, the body has evolved a range of defense mechanisms, with antioxidants playing a central role. Aronia melanocarpa exhibits strong antioxidant and anti-inflammatory effects due to its rich content of bioactive compounds, especially phenolic compounds. Paraoxonase 1 (PON1) is a liver-synthesized enzyme that circulates in the bloodstream by binding to high-density lipoprotein particles and exerts antioxidant effects by hydrolyzing lipid peroxides. Through this mechanism, it plays a critical role in mitigating oxidative damage implicated in various pathological conditions, including atherosclerosis, diabetes, and cancer, thereby representing a promising therapeutic target. In the present study, the potential effects of phenolic compounds naturally present in Aronia fruit on biological targets associated with the PON1 gene were investigated using in silico approaches. The potential targets of each phenolic compound were identified through bioinformatics platforms. The genes obtained were functionally classified through GO and enrichment analyses, with results visualized using the SR Plot. PON1 protein-interacting genes were identified using the STRING database. The pharmacokinetic properties selected phenolic compounds were evaluated using the ADMETLab platform, which identified naringenin and trans-ferulic acid as the most promising candidate compounds. The molecular interactions of the identified phenolic compounds with the proteins encoded by PON1 related hub genes were analyzed through molecular docking using the CB-Dock2. Results indicate that catechin, isorhamnetin, naringenin, quercetin, and rutin may modulate the PON1 signaling pathway, contributing to reduced oxidative stress and improved lipid metabolism. These findings suggest their potential pharmacological agent candidates.
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The authors state that no ethical committee approval or legal/special permission was required for the materials and methods employed in this study.
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