| Autor: |
Yırtıcı Ü; Department of Medical Laboratory, Kırıkkale University, Kırıkkale, Turkey., Ergene A; Department of Biology, Kırıkkale University, Kırıkkale, Turkey., Adem Ş; Department of Chemistry, Çankırı Karatekin University, Çankırı, Turkey., Atalar MN; Faculty of Health Sciences, Igdir University, Igdir, Turkey., Eyüpoğlu V; Department of Chemistry, Çankırı Karatekin University, Çankırı, Turkey., Rawat R; School of Health Sciences & Technology, UPES University, Dehradun, India., Arat E; Scientific and Technological Researches Application and Research Center Directorate, Kırıkkale University, Kırıkkale, Turkey., Hamzaoğlu E; Department of Science Education, Gazi Faculty of Education, Gazi University, Ankara, Turkey. |
| Jazyk: |
angličtina |
| Zdroj: |
Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2024 Mar; Vol. 42 (5), pp. 2341-2357. Date of Electronic Publication: 2023 Apr 26. |
| DOI: |
10.1080/07391102.2023.2204496 |
| Abstrakt: |
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 (IC 50 =22.17 µg/mL, and IC 50 =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 α-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. |
| Databáze: |
MEDLINE |
| Externí odkaz: |
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