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- MakaleAçık Erişim2026Scopus SJRQ2Antioxidant capacity and α-glucosidase inhibitor activity of Bryonia aspera extracts and its major constituent p-coumaric acid: Phytochemical analysis, biological evaluation and computational approach
Tuncay, Salih; Karasakal, Ömer Faruk; Açar, Mikail; Toptancı, İsra; Şenol, Halil; Çırak, Olgun; Işık, Mesut; Beydemir, Şükrü
This study comprehensively investigated the phenolic composition, antioxidant potential, and α-glucosidase inhibitory properties of B. aspera Steven ex Ledeb. extracts using integrated in vitro and in silico approaches. LC-MS/MS analysis identified seven major phenolic compounds, caffeic acid, chlorogenic acid, galangin, gallic acid, naringenin, p-coumaric acid, and rutin, with p-coumaric acid being the most abundant (306.71 mg/kg in aerial and 155.56 mg/kg in root extracts). Both extracts exhibited strong antioxidant and α-glucosidase inhibitory activities, particularly the aerial extract (IC50 = 0.678 and 0.173 for DPPH, ABTS, respectively and 0.022 mg/mL for α-glucosidase inhibition). Molecular docking and MM-GBSA analyses supported these findings, showing that p-coumaric acid had the strongest binding to α-glucosidase (–7.783 kcal/mol, ΔG = –47.76 kcal/mol), stabilized by key interactions with Asp-62, Arg-200, His-332, and Arg-400. A 250 ns molecular dynamics simulation confirmed the stability of the complex, and in silico ADME analysis revealed good oral absorption (67%) and compliance with Lipinski’s rule. Overall, results indicate that p-coumaric acid is the primary bioactive compound contributing to the antioxidant and α-glucosidase inhibitory activity of B. aspera, with promising potential as a natural lead for α-glucosidase inhibition.
- MakaleYalnız künye2022Scopus SJRQ3Identification of Potential Inhibitors for Severe Acute Respiratory Syndrome-related Coronavirus 2 (SARS-CoV-2) Angiotensin-converting Enzyme 2 and the Main Protease from Anatolian Traditional Plants
Kılınç, Namık; Açar, Mikail; Tuncay, Salih; Karasakal, Ömer Faruk
Background: The 2019 novel coronavirus disease (COVID-19) has caused a global health catastrophe by affecting the human population around the globe. Unfortunately, there is no specific medi-cation or treatment currently available for COVID-19. Objective: It is extremely important to find effective drug treatment in order to put an end to this pandemic period and return to normal daily life. In this context and considering the urgency, rather than focusing on the discovery of novel compounds, it is critical to explore the effects of existing herbal agents with proven antiviral properties on the virus. Methods: Molecular docking studies were carried out employing three different methods, Glide extra precision (XP) docking, induced fit docking (IFD), and molecular mechanics/generalized born surface area (MM/GBSA), to determine the potential antiviral and antibacterial effects of 58 phytochemicals present in Rosmarinus officinalis, Thymbra spicata, Satureja thymbra, and Stachys lavandulifolia plants against the main protease (Mpro) and angiotensin-converting enzyme 2 (ACE2) enzymes. Results: 7 compounds stood out among all the molecules, showing very high binding affinities. Accord-ing to our findings, the substances chlorogenic acid, rosmarinic acid, and rosmanol exhibited extremely significant binding affinities for both Mpro and ACE2 enzymes. Furthermore, carnosic acid and alpha-cadinol showed potent anti-Mpro activity, whereas caffeic acid and carvacrol exhibited promising anti-ACE2 activity. Conclusion: Chlorogenic acid, rosmarinic acid, rosmanol, carnosic acid, alpha-cadinol, caffeic acid, and carvacrol compounds have been shown to be powerful anti-SARS-CoV-2 agents in docking simulations against Mpro and ACE2 enzymes, as well as ADME investigations.
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