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    Centaurea mersinensis phytochemical composition and multi-dimensional bioactivity properties supported by molecular modeling
    (Taylor & Francis Inc, 2024) Yirtici, Umit; Ergene, Aysun; Adem, Sevki; Atalar, Mehmet Nuri; Eyupoglu, Volkan; Rawat, Ravi; Arat, Esra
    Various studies conducted on Centaurea species indicate that the relevant plant is good source of bioactive phytochemicals. In this study, in vitro studies were used to determine bioactivity properties of methanol extract of Centaurea mersinensis - endemic species in Turkey - on extensive basis. Furthermore, the interaction of target molecules, identified for breast cancer and phytochemicals in the extract, was investigated via in silico analyses to support findings received in vitro. Scutellarin, quercimeritrin, chlorogenic acid and baicalin were primary phytochemicals in the extract. Methanol extract and scutellarin had higher cytotoxic effects against MCF-7 (IC50=22.17 mu g/mL, and IC50=8.25 mu M, respectively), compared to other breast cancer cell lines (MDA-MB-231, SKBR-3). The extract had strong antioxidant properties and inhibited target enzymes, especially alpha-amylase (371.69 mg AKE/g extract). The results of molecular docking indicate that main compounds of extract show high-strength bonding to the c-Kit tyrosine among target molecules identified in breast cancer, compared to other target molecules (MMP-2, MMP-9, VEGFR2 kinase, Aurora-A kinase, HER2). The tyrosinase kinase (1T46)-Scutellarin complex showed considerable stability in 150 ns simulation as per MD findings, and it was coherent with optimal docking findings. Docking findings and HOMO-LUMO analysis results corresponds with in vitro experiments. Medicinal properties of phytochemicals, which was determined to be suitable for oral use along with ADMET, were found to be within normal limits except for their polarity properties. In conclusion, in vitro and in silico studies indicated that the relevant plant yields promising results regarding its potential to develop novel and effective medicational products.Communicated by Ramaswamy H. Sarma
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    Öğe
    Cytotoxic and apoptotic effects of endemic Centaurea fenzlii Reichardt on the MCF-7 breast cancer cell line
    (Tubitak Scientific & Technical Research Council Turkey, 2017) Yirtici, Umit; Goger, Fatih; Sarimahmut, Mehmet; Ergene, Aysun
    The main purpose of this study was to analyze the cytotoxic activity of an extract obtained from Centaurea fenzlii Reichardt, and the fractions eluted from this extract, in breast cancer cells. After isolation and structural analysis of the fractions were conducted, a meaningful cytotoxic effect was indicated. The goal of the analysis was to reveal the mechanism by which this effect occurs through researching the apoptotic side of these fractions and determining the amount of several proteins that are the products of the genes. Test substances were applied to breast cancer cells and the inhibitory concentration value 50 (IC50) that caused a cytotoxic effect was determined using MTT and ATP assays. The Centaurea fenzlii Reichardt dichloromethane extracts-ethyl acetate fractions (CFDCM-EAF) exhibited a stronger growth-inhibitory effect on MCF-7 cells (45.771 mu g/mL). The apoptotic effect was studied using double staining and flow cytometry. The death rate in the cells treated with the CFDCM-EAF IC50 dose was approximately 90%: 9.2% living cells, 22.8% necrotic cells, 62.3% late apoptotic cells, and 5.8% early apoptotic cells. Structural analysis of the CFDCM-EAF, which indicated significant cytotoxic effects, was performed using chromatographic methods. Hispidulin was the major component of the CFDCM-EAF by LC-APCI-MS/MS analysis.
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    Genotoxic effects and enzymatic adaptations of Basudin 60 EM in Allium cepa
    (Parlar Scientific Publications (P S P), 2012) Ergene, Aysun; Arslanoglu, Ilhan; Yilmaz, Fadime; Tan, Sema; Yirtici, Umit
    Basudin 60 EM is commonly used in agricultural areas. Genotoxic effects of Basudin 60 EM (diazinon) were evaluated in the root meristem cells of Allium cepa. The roots of the plants were treated with 600, 1200 and 1800 ppm concentrations of Basudin 60 EM. Root tips after having grown to a certain length were stained according to aceto-orcein squash procedure. Metabolic variations in response to Basudin 60 EM toxicity was measured using physiological parameters and antioxidant enzymatic activities. A significant increase in SOD activity was observed in the leaves of Allium cepa, with the majority of Basudin 60 EM treatments. With increasing concentrations of Basudin 60 EM, CAT activity increased in leaves. An increase in the concentration of Basudin 60 EM increased GSH-Px activity in leaves. Basudin 60 EM exposure significantly reduced the carotenoid as well as chlorophyll a and b pigments in all treatment groups. Chromosomal aberrations, mitosis abnormalities, mitotic index and micronucleus assay of applied pesticides on Allium cepa roots were determined. All of the concentrations of Basudin 60 EM used in the present study significantly induced abnormalities, such as C-mitosis, chromosome stickiness, breaks, bridges, laggards, and multipolar cells compared to control. Also, Basudin 60 EM significantly decreased mitotic index for all concentrations.
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    Natural flavonoids as promising 6-phosphogluconate dehydrogenase inhibitor candidates: In silico and in vitro assessments
    (Wiley-V C H Verlag Gmbh, 2024) Adem, Sevki; Yirtici, Umit; Aydin, Mesut; Rawat, Ravi; Eyupoglu, Volkan
    The primary strategy in the fight against cancer is to screen compounds that may be effective on different types of cancer. Compounds from plants seem to be a good source. The present study investigated the inhibitory effects of some flavonoids on the 6-phosphogluconate dehydrogenase (6-PGD) enzyme. We determined that quercetin, myricetin, fisetin, morin, apigenin, and baicalein exhibited powerful inhibition effects with IC50 values between 4.08 and 21.26 mu M, while luteolin, kaempferol, apiin, galangin, and baicalin showed moderate effects with IC50 values between 54.15 and 138.91 mu M. Quercetin competitively inhibited the binding of NADP and 6-phosphogluconate to the 6-PGD enzyme with Ki values of 0.527 +/- 0.251 and 0.374 +/- 0.138 mu M, respectively. We calculated Ki values using the Cheng-Prusoff equation as between 0.44 and 14.88 mu M. The possible interaction details of polyphenols with the active site of 6-PGD were analyzed with docking software. In silico and in vitro studies indicated that the -OH groups on the A and C ring of flavonoids bind to the enzyme's active site via hydrogen bonding, while the -OH groups on the C ring contributed significantly to the increase in the inhibitory potentials of the molecules. Molecular dynamic simulations tested the stability of the 6-PGD-quercetin complex during 100 ns. These phytochemicals were suitable for drug use when optimized with absorption, distribution, metabolism, excretion, and toxicity (ADMET) criteria. The effects of the studied compounds on cancer cell lines of potential targets were demonstrated by network analysis. In conclusion, this study suggests that flavonoids found to be potent inhibitors could serve as leading candidates to treat many cancers via 6-PGD inhibition. Quercetin, myricetin, fisetin, morin, apigenin, and baicalein are shown to exhibit powerful inhibition effects with IC50 values between 4.08 and 21.26 mu M. The interaction details with the active site of 6-phosphogluconate dehydrogenase were analyzed by molecular docking and molecular dynamics simulation software. These phytochemicals were generally suitable for drug use when optimized according to absorption, distribution, metabolism, excretion, and toxicity (ADMET) criteria.image
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    Natural flavonoids as promising lactate dehydrogenase A inhibitors: Comprehensive in vitro and in silico analysis
    (Wiley-V C H Verlag Gmbh, 2024) Yirtici, Umit
    The inhibitory potential of 17 flavonoids on lactate dehydrogenase A (LDHA), a key enzyme in the downstream process of aerobic glycolysis in cancer cells, is investigated. Fisetin exhibited excellent inhibitory activity (IC50 = 0.066 mu M). Quercetin 3-beta-D-glucoside, quercetin 3-galactoside, luteolin, neoeriocitrin, and luteolin 7-O-beta-D-glucoside showed good inhibitory activity (IC50 = 1.397-15.730 mu M). Biochanin A, baicalein, quercetin, scutellarein-7-glucuronide, diosmetin, baicalein 7-O-beta-D-glucuronide, and apigenin 7-apioglucoside demonstrated moderate inhibitory activity (IC50 = 33.007-86.643 mu M). Eriodictyol, quercetin 7-O-beta-D-glucoside, apigenin 7-O-beta-D-glucoside, and epicatechin were inactive. The Lineweaver-Burk plot showed that fisetin competitively inhibits NADH binding (Ki = 0.024 mu M). Ki values for other compounds were calculated using the Cheng-Prusoff equation (Ki = 0.2799-2.1661 mu M). The study revealed that the inhibitory effect of flavonoids varies with the number and position of OH groups and bound sugars. Molecular docking analyses indicated that flavonoids exhibited strong interactions with the NADH binding site of LDHA through hydrophobic interactions and hydrogen bonds. Molecular dynamic simulations tested the stability of the fisetin-LDHA complex over 100 ns and showed fisetin's high binding affinity to LDHA, maintaining strong hydrogen bonds. The binding energy of fisetin with LDHA was -33.928 kcal/mol, indicating its effectiveness as an LDHA inhibitor. Consequently, flavonoids identified as strong inhibitors could be potential cancer treatment sources through LDHA inhibition. Fisetin, quercetin 3-beta-D-glucoside, quercetin 3-galactoside, and luteolin are shown to exhibit powerful inhibition effects, with IC50 values between 0.066 and 1.792 mu M. The details of possible interactions with the active site of lactate dehydrogenase A were analyzed by molecular docking and molecular dynamics simulation. image
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    New Diacetic Acids Containing Quinazolin-4(3H)-one: Synthesis, Characterization, Anticholinergic Properties, DFT Analysis and Molecular Docking Studies
    (Wiley-V C H Verlag Gmbh, 2023) Tokali, Feyzi Sinan; Saglamtas, Ruya; Oztekin, Aykut; Yirtici, Umit; Comakli, Veysel
    In this study, a new series of quinazolin-4(3H)-ones, which constitute an important part of biologically active heterocyclic compounds, were synthesized with excellent yields (99-94 %). The structures of the synthesized compounds (1-14) were characterized with Fourier-transform infrared (FTIR), nuclear magnetic resonance (H-1 NMR - C-13 NMR), and high-resolution mass spectroscopy (HRMS). Acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) inhibition properties were examined to evaluate the anticholinergic properties of the synthesized compounds. For AChE, molecules showed IC50 in ranging of 16.27-9.12 mu M and K(i)s in ranging of 19.20 +/- 0.68-4.83 +/- 0.19 mu M. For BChE, molecules showed IC50 in ranging of 16.77-8.50 mu M and K(i)s in ranging of 10.35 +/- 2.15-3.38 +/- 0.25 mu M. Molecular docking was performed to determine the predicted interactions between the synthesized molecules and enzymes. Additionally, Density-functional theory (DFT) studies were also carried out to clarify the electronic structures of compounds.
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    Phytochemical composition, antioxidant, enzyme inhibition, antimicrobial effects, and molecular docking studies of Centaurea sivasica
    (Elsevier, 2022) Yirtici, Umit; Ergene, Aysun; Atalar, Mehmet Nuri; Adem, Sevki
    In this study, Centaurea sivasica Wageitz (Asteraceae) methanol extract was examined regarding phytochemical composition, in vitro antioxidant properties, ability to inhibit tyrosinase, alpha-amylase, alpha-glucosidase enzymes, and antimicrobial effects. Also, possible binding and interactions of phytochemicals with enzymes by molecular docking were determined. The extract's phenolic amount was 21.42 mg GAE/g extract, and the extract was determined to be rich in flavonoids (19.73 mg RE/g extract). Due to the results of liquid chromatography-electrospray ionization tandem mass spectrometry (LC-ESI-MS/MS) analysis, the main components of the methanol extract was scutellarin (27843.91 mu g/g), quercimeritrin (3629.85 mu g/g), chlorogenic acid (2519.68 mu g/g) and baicalin (920.49 mu g/g). The methanol extract was found to show remarkable activity in all antioxidant activity tests and had a high potential to inhibit the enzymes examined. The extract was radical scavenging on (DPPH and ABTS), reducing power (FRAP and CUPRAC), phosphomolybdenum assays were measured as 2.72, 69.58, 44.78, 141.18, 109.25 mg TE/g extract, respectively. Tyrosinase, alpha-amylase, and alpha-glucosidase inhibitory activities were 36.81 mg KE/g extract, 252.60 and 279.40 mg AKE/g extract, respectively. Scutellarin inhibited the tyrosinase enzyme very effectively, and its effect was found as 43.32 mu M or 20.38 mu g/mL. The extract showed different inhibition zones (16.3, 16.0, 15.0, 15.6 mm) and MIC values (500-1000 mu g/mL) on the microorganisms examined (B. cereus, S. aureus, E. coli, C. albicans). In molecular docking studies, the most abundant scutellarin in the extract was shown to affect both tyrosinase and alpha-glucosidase inhibition significantly. (C) 2021 SAAB. Published by Elsevier B.V. All rights reserved.