EXPERIMENTAL AND THEORETICAL INVESTIGATION OF ANTIOXIDANT ACTIVITY OF SOME DERIVATIVES WITH COUMARIN SCAFFOLD

Tătărîngă G., TÜZÜN B., Zbancioc A.

Farmacia, cilt.71, sa.2, ss.359-366, 2023 (SCI-Expanded) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 71 Sayı: 2
  • Basım Tarihi: 2023
  • Doi Numarası: 10.31925/farmacia.2023.2.16
  • Dergi Adı: Farmacia
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, EMBASE, International Pharmaceutical Abstracts
  • Sayfa Sayıları: ss.359-366
  • Anahtar Kelimeler: antioxidant activity, coumarin, DFT, docking, human peroxiredoxin 5
  • Sivas Cumhuriyet Üniversitesi Adresli: Evet

Özet

Different compounds with coumarin core, previously synthesized, were evaluated experimentally by ABTS and Galvinoxyl scavenging method and theoretically using DFT/B3LYP with a 6-31++G (d,p) basis set. Electronic properties were investigated using frontier molecular orbital theory calculations and global descriptive parameters were obtained to find the chemical reactivity of molecules. Furthermore, molecular docking study was carried out against Bovine Superoxide Dismutase, Human Peroxiredoxin-5 and Bovine Xanthine Oxidase. The results showed that 7-methoxy-4-propyl-2H-chromen-2-one (F2) has the highest antioxidant activity with a value docking score of-5.78 against human peroxiredoxin-5,-11.13 against bovine xanthine oxidase and-7.94 against bovine superoxide dismutase.