Polyphenols containing new azo–aroylhydrazone hybrids: theoretical insights and evaluation of antioxidant potential via CUPRAC and DPPH assays
 
Yazarlar (1)
Doç. Dr. Tolga Acar YEŞİL Sinop Üniversitesi, Türkiye
Makale Türü Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale)
Dergi Adı Bioorganic Chemistry (Q1)
Dergi ISSN 0045-2068 Dergi Bilgileri (2026)
Dergi Tarandığı Indeksler SCI-Expanded
Makale Dili Türkçe Basım Tarihi 01-2026
Cilt / Sayı / Sayfa 168 / 1 / 109377–0 DOI 10.1016/j.bioorg.2025.109377
Makale Linki https://doi.org/10.1016/j.bioorg.2025.109377
UAK Araştırma Alanları
Organik Kimya Spektroskopi
Özet
The growing interest in multifunctional antioxidants has drawn attention to hybrid scaffolds that unify distinct redox-active pharmacophores. Azo groups, aroylhydrazones, and gallic acid derivatives are individually recognized for their notable antioxidant potential, yet molecular hybrids integrating all three remain scarce. To address this gap, a new series of compounds (5a–j) combining azo, aroylhydrazone, and polyhydroxyphenyl moieties was designed and synthesized to enhance antioxidant activity through structural synergy. The synthesized molecules were thoroughly characterized by FTIR, 1H, 13C NMR, 2D NOESY/COSY, UV–Vis, and mass spectrometry. Their electronic and structural properties were further evaluated using DFT calculations at the B3LYP/6–311++G(d,p) level. In silico ADMEt predictions and molecular docking studies revealed favorable pharmacokinetic profiles and strong binding affinities …
Anahtar Kelimeler
Aroylhydrazone | CUPRAC | DPPH | Molecular docking | Quantum chemical calculations