Isolation, characterization and evaluation of oxypeucedanin and osthol from local endemic <i>Prangos aricakensis</i> Behçet and Yapar root as antioxidant, enzyme inhibitory, antibacterial and DNA protection: molecular docking and DFT approaches

Gökçimen S. Ş., İpek Y., Behçet L., Demirtaş İ., Özen T.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, cilt.43, sa.9, ss.4494-4511, 2025 (SCI-Expanded, Scopus)

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 43 Sayı: 9
  • Basım Tarihi: 2025
  • Doi Numarası: 10.1080/07391102.2024.2303387
  • Dergi Adı: JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, BIOSIS, CAB Abstracts, Chemical Abstracts Core
  • Sayfa Sayıları: ss.4494-4511
  • Anahtar Kelimeler: bioactivity, DFT calculations, molecular docking, osthol, oxypeucedanin, P. aricakensis
  • Ondokuz Mayıs Üniversitesi Adresli: Hayır

Özet

Prangos species were previously used against many disorders due to their chemical component. Prangos aricakensis Beh & ccedil;et & Yapar is a newly discovered local endemic species in Turkey's eastern region, and there is no research on P. aricakensis in the literature. In this work, oxypeucedanin and osthol molecules have been isolated from the root part of P. aricakensis for the first time. Oxypeucedanin and osthol structures were elucidated by 1D and 2D NMR analysis. For the bioactivities determination, antioxidant (DPPH and ABTS(+) scavenging), enzyme inhibition (AChE, BChE, tyrosinase, and urease), antibacterial and DNA protection activity studies were applied for both molecules and compared with standard drug molecules, after applying enzyme kinetic assays and in silico approaches to clarify the mechanism of action for both molecules with enzymes, using molecular docking and density functional theory (DFT). Oxypeucedanin (2.19 +/- 0.38 mu g/mL) and osthol (4.57 +/- 1.28 mu g/mL) exhibited better activity than standards in DPPH center dot scavenging activity. Osthol (11.76 +/- 0.59 mu g/mL) showed a better tyrosinase inhibition effect than kojic acid (12.82 +/- 0.91 mu g/mL), and oxypeucedanin (3.03 +/- 0.01 mu g/mL) showed better urease inhibition effect than thiourea (5.37 +/- 1.86 mu g/mL). Our results showed that the osthol molecule was an excellent skin protective agent while the oxypeucedanin molecule could be a remarkable antiulcer agent. Therefore, although this study is the first in its field, it remained in the in vitro and in silico stages and is thought to pave the way for in vivo studies in the future. [GRAPHICS] .