Benzotriazole-oxadiazole hybrid compounds: Synthesis, anticancer activity, molecular docking and ADME profiling studies

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dc.authorid0000-0003-1526-2065
dc.authorid0000-0002-0885-3417
dc.authorid0000-0002-7059-1884
dc.authorid0000-0002-4449-0537
dc.contributor.authorMermer, Arif
dc.contributor.authorBülbül, Muhammet Volkan
dc.contributor.authorKalender, Semiha Mervenur
dc.contributor.authorKeskin, İlknur
dc.contributor.authorTüzün, Burak
dc.contributor.authorEyüpoğlu, Ozan Emre
dc.date.accessioned2022-05-20T10:19:55Z
dc.date.available2022-05-20T10:19:55Z
dc.date.issued2022
dc.departmentİstanbul Medipol Üniversitesi, Tıp Fakültesi, Temel Tıp Bilimleri Bölümü, Histoloji ve Embriyoloji Ana Bilim Dalı
dc.departmentİstanbul Medipol Üniversitesi, Eczacılık Fakültesi, Temel Eczacılık Bilimleri Bölümü, Biyokimya Ana Bilim Dalı
dc.description.abstractHerein the designed novel benzotriazole-oxadiazole hybrid compounds were synthesized using both conventional method and ultrasound sonication (US) as an environmentally friendly method. It was observed that the US method provided an increase in reaction yields by reducing the reaction time approximately 3-fold. The synthesized compounds were investigated against PANC-1 cell line. All obtained compounds were characterized by FT-IR, 1H NMR, 13C NMR and MS spectroscopic techniques. The compounds 4b and 4d exhibited very promising anticancer activity results with IC50 values of 117.5 ± 0.084 ?M and 87.82 ± 4.319 ?M, respectively. Further, molecular docking studies to suggest how the synthesized compounds interact with the kinase domain of human DDR1 in complex of pancreatic Cancer proteins (PDB ID: 6HP9), and the crystal structure of PDEd of pancreatic Cancer proteins (PDB ID: 5E80). It was concluded from the docking studies that the compound 4d demonstrated the highest binding score values for active site of both proteins. Afterwards, ADME calculations were performed to examine the drug properties of benzotriazole-oxadiazole hybrid compounds.
dc.description.sponsorshipScientific Research Project Fund of University of Health Sciences-Turkeyen_US
dc.description.sponsorshipCumhuriyet Universityen_US
dc.identifier.citationMermer, A., Bülbül, M. V., Kalender, S. M., Keskin, İ., Tüzün, B. ve Eyüpoğlu, O. E. (2022). Benzotriazole-oxadiazole hybrid compounds: Synthesis, anticancer activity, molecular docking and ADME profiling studies. Journal of Molecular Liquids, 359. https://doi.org/10.1016/j.molliq.2022.119264
dc.identifier.doi10.1016/j.molliq.2022.119264
dc.identifier.issn1873-3166
dc.identifier.scopus2-s2.0-85129457547
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.molliq.2022.119264
dc.identifier.uri0167-7322
dc.identifier.urihttps://hdl.handle.net/20.500.12511/9454
dc.identifier.volume359
dc.identifier.wos000804373700014en_US
dc.identifier.wosqualityQ1
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.institutionauthorBülbül, Muhammet Volkan
dc.institutionauthorKalender, Semiha Mervenur
dc.institutionauthorKeskin, İlknur
dc.institutionauthorEyüpoğlu, Ozan Emre
dc.language.isoen
dc.publisherElsevier B.V.
dc.relation.ispartofJournal of Molecular Liquidsen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/embargoedAccess
dc.subjectADME
dc.subjectAnticancer Activity
dc.subjectBenzotriazole
dc.subjectMolecular Docking
dc.subjectOxadiazole
dc.titleBenzotriazole-oxadiazole hybrid compounds: Synthesis, anticancer activity, molecular docking and ADME profiling studies
dc.typeArticle

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