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    Centaurea mersinensis phytochemical composition and multi-dimensional bioactivity properties supported by molecular modeling
    (Taylor and Francis Ltd., 2024) Yırtıcı, Ümit; Ergene, Aysun; Adem, Şevki; Atalar, Mehmet Nuri; Eyüpoğlu, 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 µg/mL, and IC50=8.25 µM, respectively), compared to other breast cancer cell lines (MDA-MB-231, SKBR-3). The extract had strong antioxidant properties and inhibited target enzymes, especially ?-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. © 2023 Informa UK Limited, trading as Taylor & Francis Group.
  • [ X ]
    Öğe
    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
  • [ X ]
    Öğe
    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.