Computational Study of Coumarin Compounds as Potential Inhibitors of Casein Kinase 2: DFT, 2D-QSAR, ADMET and Molecular Docking Investigations

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dc.authoridSERDAROGLU, Goncagul/0000-0001-7649-9168
dc.contributor.authorChennai, Hind Yassmine
dc.contributor.authorBelaidi, Salah
dc.contributor.authorOuassaf, Mebarka
dc.contributor.authorSinha, Leena
dc.contributor.authorPrasad, Onkar
dc.contributor.authorSerdaroglu, Goncaguel
dc.contributor.authorChtita, Samir
dc.date.accessioned2025-05-04T16:46:55Z
dc.date.available2025-05-04T16:46:55Z
dc.date.issued2024
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractCasein kinase 2 (CK2) is an ubiquitous, essential, and highly pleiotropic protein kinase whose abnormally high constitutive activity is suspected to underlie its pathogenic potential in neoplasia and other diseases. Recently, there has been a notable increase in interest in the use of casein kinase 2 (CK2) inhibitors to improve the treatment of a specific form of cancer while minimizing the risk of undesirable side effects. Recently, using different virtual screening approaches, we have identified several novel CK2 inhibitors. In particular, we have discovered that the coumarin moiety can be considered an attractive CK2 inhibitor scaffold. In the present work, quantitative structure-activity relationship (QSAR) analysis has been employed to envisage the inhibitory effects of 32 coumarin derivatives on the CK2 protein. The most efficient model is found by using multiple linear regression (MLR). Its capability is considered by the external and internal validation values found (R2 = 0.884, Q2cv = 0.822, R2pred = 0.821, and R2p = 0.811), which aligned well with Tropsha and Golbraikh's approach. The highest docking score founded for the newly designed coumarins is -7.50 kcal mol-1, which indicates that candidates can bind to the CK2 receptor with greater affinity. Based on the results of the ADMET properties and drug similarity analyses, a DFT investigation was conducted to confirm the stability of the newly explored compounds. It appears that the most stable complexes are those of compound with the highest binding affinity with a lower risk of toxicit & eacute;.
dc.identifier.doi10.1080/10406638.2024.2418408
dc.identifier.issn1040-6638
dc.identifier.issn1563-5333
dc.identifier.scopus2-s2.0-85207473756
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1080/10406638.2024.2418408
dc.identifier.urihttps://hdl.handle.net/20.500.12418/35409
dc.identifier.wosWOS:001339574400001
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherTaylor & Francis Ltd
dc.relation.ispartofPolycyclic Aromatic Compounds
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250504
dc.subjectcasein kinase 2
dc.subjectcoumarins
dc.subjectQSAR
dc.subjectmolecular docking
dc.subjectDFT
dc.titleComputational Study of Coumarin Compounds as Potential Inhibitors of Casein Kinase 2: DFT, 2D-QSAR, ADMET and Molecular Docking Investigations
dc.typeArticle

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