Elucidation of Ligand/Protein Interactions between BCR-ABL Tyrosine Kinase and Some Commercial Anticancer Drugs Via DFT Methods

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dc.contributor.authorIs, Yusuf Serhat
dc.date.accessioned2024-06-13T20:18:18Z
dc.date.available2024-06-13T20:18:18Z
dc.date.issued2021
dc.departmentİstanbul Gedik Üniversitesi
dc.description.abstractIn this study, the interactions of 7 commercially available BCR-ABL tyrosine kinase enzyme inhibitors with amino acids in the active site of the relevant enzyme were investigated quantum mechanically. Here a per-residue study was carried out. Interaction energies were calculated by using the coordinates of the critical residues in the binding site of the enzyme and the drug molecules docked in this region. DFT methods were used during the QM processes. All interaction energies were calculated via M06-2X functional and 6-31G (d,p) basis set in vacuum. Based on the results obtained, it was tried to be determined which of the important residues in the binding cavity of the enzyme could better interact with the examined ligands. It is thought that this study may contribute to the development of tyrosine kinase enzyme inhibitors. In this study the interactions of some commercial molecules in the tyrosine kinase enzyme have been investigated. Interactions of these ligands with critical aminoacids have been calculated by DFT method. Residues that may be important in binding were examined by per-residue study.
dc.description.sponsorshipIstanbul Gedik University Scientific Research Projects Unit
dc.description.sponsorshipThe author would like to thank the support of the grant of Istanbul Gedik University Scientific Research Projects Unit.
dc.identifier.doi10.1142/S273741652150023X
dc.identifier.endpage447
dc.identifier.issn2737-4165
dc.identifier.issn2737-4173
dc.identifier.issue4
dc.identifier.scopus2-s2.0-85124484267
dc.identifier.scopusqualityQ4
dc.identifier.startpage433
dc.identifier.urihttps://doi.org/10.1142/S273741652150023X
dc.identifier.urihttps://hdl.handle.net/11501/1319
dc.identifier.volume20
dc.identifier.wosWOS:000731581800008
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherWorld Scientific Publ Co Pte Ltd
dc.relation.ispartofJournal of Computational Biophysics and Chemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectTyrosine Kinase
dc.subjectAnticancer
dc.subjectDocking
dc.subjectQuantum Mechanics
dc.subjectPer-Residue
dc.subjectDerivatives
dc.subjectInhibitor
dc.subjectDiscovery
dc.subjectDocking
dc.titleElucidation of Ligand/Protein Interactions between BCR-ABL Tyrosine Kinase and Some Commercial Anticancer Drugs Via DFT Methods
dc.typeArticle

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