Investigation of Potential Antioxidant Properties of Some 1,2,4-Triazole Schiff Bases and Amine Derivatives by In Silico Methods

Abstract

Schiff bases were compounds with a wide range of biological activities, including antioxidant properties. In this study, in silico studies were conducted using some 1,2,4-triazole Schiff bases and amine derivatives previously synthesized and analyzed for their in vitro antioxidant properties in terms of DPPH, ABTS, radical scavenging activities, and reducing power, with the aim of revealing their interaction patterns with target proteins. The effects of these compounds on the human peroxiredoxin 5 (PRDX5) enzyme are not yet known. Therefore, using molecular docking, the potential interaction regions, binding energies, associated amino acid residues, and ADME (Absorption, Distribution, Metabolism, Elimination) properties of these compounds with PRDX5 were investigated. The analyses revealed that several compounds exhibited binding affinity with the active site of PRDX5, suggesting their potential as effective antioxidant agents through PRDX5 interaction.

Keywords

• ADME
• Antioxidant
• Molecular docking
• Schiff bases
• Peroxiredoxin 5

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