Centaurea mersinensis phytochemical composition and multi-dimensional bioactivity properties supported by molecular modeling

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dc.authoridAtalar, Mehmet Nuri/0000-0003-2993-2605
dc.authoridRawat, Ravi/0000-0001-6510-1046
dc.authoridYirtici, Umit/0000-0002-0142-6105
dc.contributor.authorYirtici, Umit
dc.contributor.authorErgene, Aysun
dc.contributor.authorAdem, Sevki
dc.contributor.authorAtalar, Mehmet Nuri
dc.contributor.authorEyupoglu, Volkan
dc.contributor.authorRawat, Ravi
dc.contributor.authorArat, Esra
dc.date.accessioned2025-01-21T16:36:30Z
dc.date.available2025-01-21T16:36:30Z
dc.date.issued2024
dc.departmentKırıkkale Üniversitesi
dc.description.abstractVarious 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
dc.description.sponsorshipResearch Fund of Kirikkale University [BAP 2017/029]
dc.description.sponsorshipThis study was supported by the Research Fund of Kirikkale University (BAP 2017/029).
dc.identifier.doi10.1080/07391102.2023.2204496
dc.identifier.endpage2357
dc.identifier.issn0739-1102
dc.identifier.issn1538-0254
dc.identifier.issue5
dc.identifier.pmid37098809
dc.identifier.startpage2341
dc.identifier.urihttps://doi.org/10.1080/07391102.2023.2204496
dc.identifier.urihttps://hdl.handle.net/20.500.12587/24309
dc.identifier.volume42
dc.identifier.wosWOS:000976724500001
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherTaylor & Francis Inc
dc.relation.ispartofJournal of Biomolecular Structure & Dynamics
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_20241229
dc.subjectCentaurea mersinensis; enzyme inhibition; anti-breast cancer activities; molecular docking; ADMET; molecular dynamics
dc.titleCentaurea mersinensis phytochemical composition and multi-dimensional bioactivity properties supported by molecular modeling
dc.typeArticle

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