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dc.creatorRanđelović, Jelena
dc.creatorErić, Slavica
dc.creatorSavić, Vladimir
dc.date.accessioned2019-09-02T11:34:34Z
dc.date.available2019-09-02T11:34:34Z
dc.date.issued2013
dc.identifier.issn1610-2940
dc.identifier.urihttp://farfar.pharmacy.bg.ac.rs/handle/123456789/1929
dc.description.abstractCyclin dependent kinase 9 (CDK9) is a protein that belongs to the cyclin-dependent kinases family, and its main role is in the regulation of the cell transcription processes. Since the increased activity of CDK9 is connected with the development of pathological processes such as tumor growth and survival and HIV-1 replication, inhibition of the CDK9 could be of particular interest for treating such diseases. The activation of CDK9 is initiated by the formation of CDK9/cyclin T1 complex, therefore disruption of its formation could be a promising strategy for the design of CDK9 inhibitors. In order to assist in the design of potential inhibitors of CDK9/cyclin T1 complex formation, a computational study of the CDK9/cyclin T1 interface was conducted. Ten peptides were designed using the information from the analysis of the complex, hot spot residues and fragment based design. The designed peptides were docked to CDK9 structures obtained by molecular dynamics simulations of CDK9/cyclin T1 complex and the CDK9 alone and their binding affinities were evaluated using molecular mechanics Poisson Boltzman surface area (MM-PBSA) method and steered molecular dynamics (SMD). Designed peptide sequences LQTLGF and ESIILQ, both derived from the surface of cyclin T1, as well as the peptide sequence PRWPE, derived from fragment based design, showed the most favorable binding properties and were selected for our further studies.en
dc.publisherSpringer, New York
dc.relationinfo:eu-repo/grantAgreement/EC/FP7/261499/EU//
dc.rightsrestrictedAccess
dc.sourceJournal of Molecular Modeling
dc.subjectCDK9/cyclin T1en
dc.subjectFragment based designen
dc.subjectMM-PBSAen
dc.subjectProtein-protein interactionen
dc.subjectSMDen
dc.titleComputational study and peptide inhibitors design for the CDK9 - cyclin T1 complexen
dc.typearticle
dc.rights.licenseARR
dcterms.abstractСавић, Владимир; Ерић, Славица; Ранђеловић, Јелена;
dc.citation.volume19
dc.citation.issue4
dc.citation.spage1711
dc.citation.epage1725
dc.citation.other19(4): 1711-1725
dc.citation.rankM21
dc.identifier.wos000316677600024
dc.identifier.doi10.1007/s00894-012-1735-2
dc.identifier.pmid23296566
dc.identifier.scopus2-s2.0-84876412136
dc.identifier.rcubconv_2807
dc.type.versionpublishedVersion


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