Imidazole and Quinoline-Based Promising Agent for Cancer Treatment; Synthesis, Characterization, and Computational Calculations

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dc.contributor.authorYeşil, Tolga Acar
dc.contributor.authorDilek, Ömer
dc.contributor.authorTilki, Tahir
dc.date.accessioned2025-03-23T19:09:04Z
dc.date.available2025-03-23T19:09:04Z
dc.date.issued2024
dc.departmentSinop Üniversitesi
dc.description.abstractIn this study, a novel imidazole and quinoline-based azo compound (MITPDQ) was synthesized, starting from aniline derivative which was used as an intermediate to synthesize nilotinib, which was used in leukemia treatment, characterized, and its structure was elucidated with spectroscopic techniques such as NMR, FTIR, UV, FTIR, and MS. Theoretical calculations using DFT (B3LYP) method and 6-311G (d,p) basis set were done to obtain optimized geometry and spectral data of MITPDQ. Experimental results were compared with theoretical ones and it was observed that they were compatible with each other. Using the optimized geometry of MITPDQ, the molecular docking studies were also conducted with cancer-related proteins. From docking results, the highest docking score was found to be -11.0 kcal/mol between MITPDQ and 2XIR protein. Also, the ADMET properties of MITPDQ were calculated. From ADMET and docking studies, it was concluded that the MITPDQ has the potential to be a drug candidate after further investigations were done related with this field.
dc.identifier.doi10.35414/akufemubid.1432554
dc.identifier.endpage810
dc.identifier.issn2149-3367
dc.identifier.issue4
dc.identifier.startpage798
dc.identifier.trdizinid1257956
dc.identifier.urihttps://doi.org/10.35414/akufemubid.1432554
dc.identifier.urihttps://search.trdizin.gov.tr/tr/yayin/detay/1257956
dc.identifier.urihttps://hdl.handle.net/11486/3271
dc.identifier.volume24
dc.indekslendigikaynakTR-Dizin
dc.language.isoen
dc.relation.ispartofAfyon Kocatepe Üniversitesi Fen ve Mühendislik Bilimleri Dergisi
dc.relation.publicationcategoryMakale - Ulusal Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_TR_20250323
dc.subjectKimya
dc.subjectUygulamalı
dc.subjectKimya
dc.subjectTıbbi
dc.titleImidazole and Quinoline-Based Promising Agent for Cancer Treatment; Synthesis, Characterization, and Computational Calculations
dc.typeArticle

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