Investigation of the interactions of anticancer drugs with tyrosine kinase enzyme using semi-empirical methods and comparisons with DFT Calculations

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dc.authorscopusid57201857601
dc.contributor.authorİş, Y.S.
dc.date.accessioned2024-06-13T20:15:58Z
dc.date.available2024-06-13T20:15:58Z
dc.date.issued2022
dc.departmentİstanbul Gedik Üniversitesi
dc.description.abstractIn this work, the interaction energies of some commercial molecules that are still used clinically with aminoacids in the active region of the tyrosine kinase were calculated by semi-empirical methods such as AM1 and PM3. There are already some results calculated with DFT methods and published in an article previously. By comparing the results there with those found here, it has been discussed whether semi-empirical methods with much shorter computation times can be used to estimate the most critical aminoacids for the tyrosine kinase enzyme instead of DFT methods which take much more time. According to the results obtained here, in order for semi-empirical methods to be used instead of DFT methods for this purpose, the examined ligands must have an electrical charge in the physiological environment. In other words, the hypothesis put forward remains valid only if the ligand under consideration has a charge. The use of semi-empirical methods such as AM1 and PM3 instead of DFT methods to estimate the residues with which a molecule that does not have any electrical charge interacts most strongly did not yield overlapping results © 2022, Turkish Computational and Theoretical Chemistry. All rights reserved
dc.identifier.doi10.33435/tcandtc.1089782
dc.identifier.endpage37
dc.identifier.issn2587-1722
dc.identifier.issue2
dc.identifier.scopus2-s2.0-85150508366
dc.identifier.scopusqualityQ3
dc.identifier.startpage22
dc.identifier.urihttps://doi.org/10.33435/tcandtc.1089782
dc.identifier.urihttps://hdl.handle.net/11501/992
dc.identifier.volume6
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherDergiPark
dc.relation.ispartofTurkish Computational and Theoretical Chemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.subjectanticancer
dc.subjectDFT
dc.subjectinteraction energy
dc.subjectsemi-empirical
dc.subjectTyrosine kinase
dc.titleInvestigation of the interactions of anticancer drugs with tyrosine kinase enzyme using semi-empirical methods and comparisons with DFT Calculations
dc.typeArticle

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