Design and synthesis of novel 1,2,3,4-tetrazines as new anti-leukemia cancer agents

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dc.authorid0000-0002-8539-949Xen_US
dc.contributor.authorEyilcim, Özgür
dc.contributor.authorGünay, Fulya
dc.contributor.authorGünkara, Ömer Tahir
dc.contributor.authorNg, Yuk Yin
dc.contributor.authorUlucan, Özlem
dc.contributor.authorErden, İhsan
dc.date.accessioned2024-04-04T12:55:10Z
dc.date.available2024-04-04T12:55:10Z
dc.date.issued2023-09-29
dc.description.abstractA series of novel 1,2,3,4-tetrazines were designed and synthesized. 1H-NMR spectroscopy, 13C NMR spectroscopy, and HRMS were used to determine the structures of this novel compounds. Computational approaches suggested that DHFR is a putative target for the newly synthesized 11 compounds. Extensive molecular dynamics simulations followed by molecular docking simulations were employed to evaluate DHFR as a potential target protein. The anticancer activities of the compounds were evaluated against five different types of leukemia cell lines (Jurkat, Nalm-6, Reh, K562, and Molt-4) and one non-leukemic cell line (Hek293T) by MTT test in vitro and imatinib was used as a control drug. Among these compounds, 3a exhibited the best activity against all the leukemic cell lines, except Reh cell line. For Nalm-6, K562, Jurkat, and Molt-4 cell lines, IC50 values were found to be 15.98, 19.12, 23.15, and 25.80 & mu;M, respectively. Our work focuses on the synthesis of original and novel 1,2,3,4-tetrazine derivatives while contributing to the ongoing effort to discover more potent new antileukemia agents. Eleven novel 1,2,3,4-tetrazine derivatives were synthesized via [3 + 3] cycloaddition reaction between in situ formed aza-oxyallyl cations and azides and their anticancer activities were evaluated against five different leukemia cell lines and one non-leukemic cell line. Compound 3a showed the best activity in all cell lines except the Reh cell line. Docking studies showed that DHFR could be a potential target protein for these new compounds and the binding structures of some compounds were investigated.imageen_US
dc.fullTextLevelFull Texten_US
dc.identifier.doi10.1111/cbdd.14328
dc.identifier.issn1747-0285
dc.identifier.issn1747-0277
dc.identifier.pmid37730958en_US
dc.identifier.scopus2-s2.0-85171687243en_US
dc.identifier.urihttps://hdl.handle.net/11411/5250
dc.identifier.urihttps://doi.org/10.1111/cbdd.14328
dc.identifier.wosWOS:001067061300001en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakPubMeden_US
dc.issue5en_US
dc.language.isoenen_US
dc.nationalInternationalen_US
dc.numberofauthors6en_US
dc.pages1186-1201en_US
dc.publisherWILEYen_US
dc.relation.ispartofCHEMICAL BIOLOGY & DRUG DESIGNen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subject1,2,3,4-tetrazine renal fibrosisen_US
dc.subjectanticancer activityen_US
dc.subjectazaoxyallyl cationsen_US
dc.subjectleukemia cell lineen_US
dc.subjectMTT assayen_US
dc.titleDesign and synthesis of novel 1,2,3,4-tetrazines as new anti-leukemia cancer agents
dc.typeArticle
dc.volume102en_US

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