Design, Synthesis, Characterization, Antiproliferative Activity, and In Silico Studies of Novel Alkyl Ether Derivatives Containing 1H-1,2,4-Triazole Ring

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dc.authoridTAHTACI, HAKAN/0000-0002-1557-6315
dc.contributor.authorYilmaz, Osman
dc.contributor.authorCapanlar, Seval
dc.contributor.authorAkkoc, Senem
dc.contributor.authorAlici, Hakan
dc.contributor.authorOzcan, Ibrahim
dc.contributor.authorTahtaci, Hakan
dc.date.accessioned2024-09-29T15:50:51Z
dc.date.available2024-09-29T15:50:51Z
dc.date.issued2022
dc.departmentKarabük Üniversitesien_US
dc.description.abstractIn this study, starting from 1H-1,2,4-triazole, a new series of aliphatic ether derivatives containing phenyl and 1H-1,2,4-triazole groups together were synthesized using reduction and Williamson ether synthesis mechanisms, respectively. The molecular structures of the synthesized compounds were characterized by fourier-transform infrared spectroscopy (FT-IR), H-1 and C-13 nuclear magnetic resonance (H-1 NMR and C-13 NMR), mass spectroscopy, and elemental analysis techniques. All synthesized compounds were screened against three different human cancer cell lines, including colon, lung, and liver cancer cells. Some of the compounds showed exceptionally high antiproliferative effects against all three cancer cell lines, with IC50 values much lower than the positive control drug bendamustine. In addition, molecular docking studies were performed to support the in vitro results and the interaction types and amino acids that play key roles in the binding of the compounds to enzymes were identified. Finally, the potential of these compounds to be drugs and their drug-likeness properties were evaluated by absorption, distribution, metabolism, and excretion-toxicity (ADMET) calculations and it was determined that the compounds could be drug candidates with the capacity to be effective and safe drugs for use in the treatment of different diseases.en_US
dc.description.sponsorshipResearch Fund of Karabuk University [KBUBAP-22-YL-012]; Research Fund of Suleyman Demirel University [TSG-20218458]en_US
dc.description.sponsorshipThis work was supported by the Research Fund of Karabuk University (grant number KBUBAP-22-YL-012) and the Research Fund of Suleyman Demirel University (grant number TSG-20218458). The numerical calculations reported in this paper were performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA resources).en_US
dc.identifier.doi10.1002/slct.202203604
dc.identifier.issn2365-6549
dc.identifier.issue44en_US
dc.identifier.scopus2-s2.0-85142650442en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.urihttps://doi.org/10.1002/slct.202203604
dc.identifier.urihttps://hdl.handle.net/20.500.14619/3751
dc.identifier.volume7en_US
dc.identifier.wosWOS:000889234500001en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherWiley-V C H Verlag Gmbhen_US
dc.relation.ispartofChemistryselecten_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectAlkyl Etheren_US
dc.subject1H-1en_US
dc.subject2en_US
dc.subject4-Triazoleen_US
dc.subjectAnticancer activityen_US
dc.subjectMolecular dockingen_US
dc.subjectADMETen_US
dc.titleDesign, Synthesis, Characterization, Antiproliferative Activity, and In Silico Studies of Novel Alkyl Ether Derivatives Containing 1H-1,2,4-Triazole Ringen_US
dc.typeArticleen_US

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