4D-QSAR Study of p56lck Protein Tyrosine Kinase Inhibitory Activity of Flavonoid Derivatives Using MCET Method

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dc.contributor.authorYilmaz, Hayriye
dc.contributor.authorGuzel, Yahya
dc.contributor.authorOnal, Zulbiye
dc.contributor.authorAltiparmak, Gokce
dc.contributor.authorKocakaya, Safak Ozhan
dc.date.accessioned2024-04-24T17:24:50Z
dc.date.available2024-04-24T17:24:50Z
dc.date.issued2011
dc.departmentDicle Üniversitesien_US
dc.description.abstractA four dimensional quantitative structure activity relationship analysis was applied to a series of 50 flavonoid inhibitors of p56(lck) protein tyrosine kinase by the molecular comparative electron topological method. It was found that the -log (IC50) values of the compounds were highly dependent on the topology, size and electrostatic character of the substituents at seven positions of the flavonoid scaffold in this study. Depending on the negative or positive charge of the groups correctly embedded in these substituents, three-dimensional bio-structure to increase or decrease -log (IC50) values in the training set of 39 compounds was predicted. The test set of 11 compounds was used to evaluate the predictivity of the model. To generate 4D-QSAR model, the defined function groups and pharmacophore used as topological descriptors in the calculation of activity were of sufficient statistical quality (R-2 = 0.72 and Q(2) = 0.69). Ligand docking approach by using Dock 6.0. These compounds include many flavonoid analogs, They were docked onto human families of p56lck PTKs retrieved from the Protein Data Bank, 11kl.pdb.en_US
dc.description.sponsorshipErciyes University (BAP) of Turkey [FBD-10-2983]en_US
dc.description.sponsorshipThis work was financially supported by Erciyes University Scientific Research Projects (BAP) of Turkey (Grant No; FBD-10-2983).en_US
dc.identifier.doi10.5012/bkcs.2011.32.12.4352
dc.identifier.endpage4360en_US
dc.identifier.issn0253-2964
dc.identifier.issue12en_US
dc.identifier.scopus2-s2.0-84255183946
dc.identifier.scopusqualityQ2
dc.identifier.startpage4352en_US
dc.identifier.urihttps://doi.org/10.5012/bkcs.2011.32.12.4352
dc.identifier.urihttps://hdl.handle.net/11468/19848
dc.identifier.volume32en_US
dc.identifier.wosWOS:000298624100038
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoenen_US
dc.publisherKorean Chemical Socen_US
dc.relation.ispartofBulletin of The Korean Chemical Society
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectDrug Designen_US
dc.subject4d-Qsaren_US
dc.subjectFlavonoiden_US
dc.subjectEtmen_US
dc.subjectProtein Tyrosine Kinaseen_US
dc.title4D-QSAR Study of p56lck Protein Tyrosine Kinase Inhibitory Activity of Flavonoid Derivatives Using MCET Methoden_US
dc.title4D-QSAR Study of p56lck Protein Tyrosine Kinase Inhibitory Activity of Flavonoid Derivatives Using MCET Method
dc.typeArticleen_US

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