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- MakaleYalnız künye2026Scopus SJRQ1Phytochemical profiling, biological activities, and molecular docking analysis of Dorycnium pentaphyllum subsp. haussknechtii
Ayna, Adnan; Hakan, Oguzhan; Yapıcı, İsmail; İzol, Ebubekir; Yılmaz, Mustafa Abdullah; Necip, Adem; Yapar, Yakup
BACKGROUND: In the current study, the biological activity fingerprint of Dorycnium pentaphyllum subsp. haussknechtii was investigated by an interdisciplinary approach through analysis of its phytochemical content, antioxidant capacity, enzyme inhibitory potential and molecular docking. RESULTS: The analysis of the phytochemical content by liquid chromatography–tandem mass spectrometry was characterized by the presence of flavan-3-ols, such as epicatechin, epigallocatechin, and catechin, as well as quercetin-derived flavonoids such as isoquercitrin. Analysis of the antioxidant capacity by 2,2-diphenyl-1-picrylhydrazyl, 2,2′-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid), ferric reducing antioxidant power, Fe3+–Fe2+ reducing and cupric reducing antioxidant capacity methods indicated the strong antioxidant capacity of the plant extract. In addition, the plant extract was able to modulate biological enzyme activity effectively, with IC50 values of 111.78 μg mL−1 for acetylcholinesterase, 22.07 μg mL−1 for butyrylcholinesterase, 1.39 μg mL−1 for α-glucosidase, 7.34 μg mL−1 for carbonic anhydrase I, and 17.41 μg mL−1 for carbonic anhydrase II. To have a better understanding of the molecular mechanism for the plant extract's properties, the major phenolic compounds present in the plant extract were investigated for molecular docking with their respective enzymes. As such, the results revealed a strong binding affinity and conformational stability, with strong hydrogen bonding and π–π interactions. CONCLUSION: Generally, the properties revealed by the plant extract indicate that the phenolic content, strong antioxidant properties, and enzyme inhibition activity of D. pentaphyllum subsp. haussknechtii have shown great potential for being a useful natural source for therapeutic lead compounds.
AtıfScopus1WoS1OpenAlex3İncele - MakaleAçık Erişim2025Scopus SJRQ2Research of Peganum harmala: Phytochemical Content, Mineral Profile, Antioxidant, Antidiabetic, Anticholinergic Properties, and Molecular Docking
İzol, Ebubekir; Turhan, Münire; Yapıcı, İsmail; Necip, Adem; Abdullah Yılmaz, Mustafa; Zengin, Gökhan
Peganum harmala is a significant medicinal, aromatic plant used in traditional medicine and the subject of many studies. In this study, the phytochemical compound and mineral profile of the plant's ethanol extract were identified quantitatively. Antioxidant properties were determined by total phenolic and flavonoid content, FRAP, DPPH, CUPRAC, ABTS, metal chelating, and phosphomolybdenum assays. Antidiabetic, anticholinergic, and skin care properties were specified by the inhibition of tyrosinase, α-glucosidase, α-amylase, butyrylcholinesterase (BChE), and acetylcholinesterase (AChE) enzymes, respectively. In addition, binding interactions of major phytochemicals with all enzymes were investigated by molecular docking studies. The phytochemical compound of the extract contained significant bioactive components such as acacetin, gentisic acid, p-coumaric acid, quinic acid, rutin, apigenin, and chrysin, while the mineral profile was rich in salt elements. AChE, BChE, tyrosinase, α-amylase, and α-glycosidase enzyme inhibitor results were determined as 2.99 mg GALAE/g, 4.14 mg GALAE/g, 35.8 mg KAE/g, 2.76 mmol ACAE/g, and 1.20 mmol ACAE/g, respectively. As a result, it was identified that it had antioxidant properties and strongly inhibited all enzymes except tyrosinase. The docking scores of major bioactive phytochemicals were found to be high. The best binding pose was obtained by docking acacetin into the active site of AChE (PDB: 4EY7), BChE (PDB: 4BDS), α-glucosidase (PDB: 3WY1), α-amylase (PDB: 6GXV) and tyrosinase (PDB: 2Y9X) receptors. Docking score values were calculated as −10.4, −9.2, −8.8, −7.8, and −7.4 kcal/mol, respectively. Thus, it was revealed that P. harmala has an important potential in drug research and treatment of some diseases.
AtıfScopus14WoS13OpenAlex18İncele