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

• Published in: Journal of biomolecular structure & dynamics 2024-01, p.1-18
• Main Authors: Gökçimen, Serbay Şafak, İpek, Yaşar, Behçet, Lütfi, Demirtaş, İbrahim, Özen, Tevfik
• Format: Article
• Language: English
• ISSN: 0739-1102; 1538-0254
• DOI: 10.1080/07391102.2024.2303387

species were previously used against many disorders due to their chemical component. Behçet & Yapar is a newly discovered local endemic species in Turkey's eastern region, and there is no research on in the literature. In this work, oxypeucedanin and osthol molecules have been isolated from the root part of 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 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 µg/mL) and osthol (4.57 ± 1.28 µg/mL) exhibited better activity than standards in DPPH scavenging activity. Osthol (11.76 ± 0.59 µg/mL) showed a better tyrosinase inhibition effect than kojic acid (12.82 ± 0.91 µg/mL), and oxypeucedanin (3.03 ± 0.01 µg/mL) showed better urease inhibition effect than thiourea (5.37 ± 1.86 µg/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 and stages and is thought to pave the way for studies in the future.Communicated by Ramaswamy H. Sarma.