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Design and synthesis of new heterocyclic compounds containing 5-[(1H-1,2,4-triazol-1-yl)methyl]-3H-1,2,4-triazole-3-thione structure as potent hEGFR inhibitors

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dc.contributor.authorKOLCUOĞLU Y.
dc.contributor.authorBEKİRCAN O.
dc.contributor.authorFazli H.
dc.contributor.authorSahin E.
dc.contributor.authorTÜRE A.
dc.contributor.authorAKDEMİR A.
dc.contributor.authorHamarat Sanlier S.
dc.contributor.institutionauthorAKDEMİR, ATİLLA
dc.date.accessioned2023-02-08T21:30:35Z
dc.date.available2023-02-08T21:30:35Z
dc.date.issued2023-01-01
dc.description.abstract© 2023 Informa UK Limited, trading as Taylor & Francis Group.EGFR is one of the important mediators of the signaling cascade that determines key roles in various biological processes such as growth, differentiation, metabolism and apoptosis in the cell in response to external and internal stimuli. In recent years, it has been proven that although this enzyme activity is tightly regulated in normal cells, if the enzyme activity cannot be controlled, it can lead to malignancy. EGFR is also considered a prominent macromolecule in targeted cancer chemotherapy. For this purpose, a comprehensive modeling studies were conducted against EGFR protein and novel molecules containing 5-[(1H-1,2,4-triazol-1-yl)methyl]-3H-1,2,4-triazole-3-thione structure were suggested to be synthesized. Among the synthesized molecules, compounds 7c, 8c, 8f and 8g were determined to have significant IC50 values. Compound 8g was found to have the IC50 value closest to the very well-known EGFR inhibitor Gefitinib with its noncompetitive inhibition form. K i value of compound 8g was calculated as 0.00232 µM. Communicated by Ramaswamy H. Sarma.
dc.identifier.citationKOLCUOĞLU Y., BEKİRCAN O., Fazli H., Sahin E., TÜRE A., AKDEMİR A., Hamarat Sanlier S., "Design and synthesis of new heterocyclic compounds containing 5-[(1H-1,2,4-triazol-1-yl)methyl]-3H-1,2,4-triazole-3-thione structure as potent hEGFR inhibitors", Journal of Biomolecular Structure and Dynamics, 2023
dc.identifier.doi10.1080/07391102.2023.2167113
dc.identifier.issn0739-1102
dc.identifier.pubmed36688370
dc.identifier.urihttps://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85147021292&origin=inward
dc.identifier.urihttps://hdl.handle.net/20.500.12645/35178
dc.relation.ispartofJournal of Biomolecular Structure and Dynamics
dc.rightsinfo:eu-repo/semantics/openAccess
dc.subjectYaşam Bilimleri
dc.subjectMoleküler Biyoloji ve Genetik
dc.subjectSitogenetik
dc.subjectTemel Bilimler
dc.subjectLife Sciences
dc.subjectMolecular Biology and Genetics
dc.subjectCytogenetic
dc.subjectNatural Sciences
dc.subjectYaşam Bilimleri (LIFE)
dc.subjectBİYOKİMYA VE MOLEKÜLER BİYOLOJİ
dc.subjectLife Sciences (LIFE)
dc.subjectMOLECULAR BIOLOGY & GENETICS
dc.subjectBIOCHEMISTRY & MOLECULAR BIOLOGY
dc.subjectYapısal Biyoloji
dc.subjectMoleküler Biyoloji
dc.subjectStructural Biology
dc.subjectMolecular Biology
dc.subject1
dc.subject2
dc.subject4-triazole-3-thiones
dc.subject4-triazoles
dc.subjectdocking
dc.subjecthEGFR
dc.subjectmolecular modeling
dc.subjectthiosemicarbazides
dc.titleDesign and synthesis of new heterocyclic compounds containing 5-[(1H-1,2,4-triazol-1-yl)methyl]-3H-1,2,4-triazole-3-thione structure as potent hEGFR inhibitors
dc.typearticle
dspace.entity.typePublication
local.avesis.id55e3d60b-d668-404b-8464-6c77cb9367ee
local.publication.goal03 - Sağlık ve Kaliteli Yaşam
relation.isAuthorOfPublication19bc513a-c695-4e72-ba1d-83b8d6c574c8
relation.isAuthorOfPublication.latestForDiscovery19bc513a-c695-4e72-ba1d-83b8d6c574c8
relation.isGoalOfPublication9c198c48-b603-4e2f-8366-04edcfc1224c
relation.isGoalOfPublication.latestForDiscovery9c198c48-b603-4e2f-8366-04edcfc1224c
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