Synthesis, molecular docking, and preliminary cytotoxicity study of some novel 2-(naphthalen-1-yl)-methylimidazo[2,1-b][1,3,4] thiadiazoles

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dc.authoridSchols, Dominique/0000-0003-3256-5850
dc.authoridkarki, subhas s/0000-0002-5599-3594
dc.authoridKUMAR, SUJEET/0000-0002-0833-158X
dc.authoridkarakurt, tuncay/0000-0001-6944-9883
dc.authoridTAHTACI, HAKAN/0000-0002-1557-6315
dc.contributor.authorChoodamani, B.
dc.contributor.authorKumar, Sujeet
dc.contributor.authorGupta, Alok Kumar
dc.contributor.authorSchols, Dominique
dc.contributor.authorTahtaci, Hakan
dc.contributor.authorKarakurt, Tuncay
dc.contributor.authorKotha, Satvik
dc.date.accessioned2024-09-29T16:00:26Z
dc.date.available2024-09-29T16:00:26Z
dc.date.issued2021
dc.departmentKarabük Üniversitesien_US
dc.description.abstractA series of 2-(naphthalen-1-yl)-methyl-6-arylimidazo[2,1-b][1,3,4]thiadiazole derivatives was prepared and studied for cytotoxicity against murine leukemia L1210, human cervix carcinoma HeLa, and human T lymphocyte CEM cell lines. The preliminary study showed that compounds 5g, 6g, 7a-c, 7e, and 8e were more potent among the tested compounds. The pharmacokinetic properties of all compounds were then investigated with FAF-Drugs, a tool for prediction of ADME and toxicity. Finally, in order to support in vitro studies, molecular docking studies were performed by using AutoDock Vina with a Lamarckian genetic algorithm to determine whether or not the synthesized compounds could be used as inhibitors for the protein structure 1m17 (EGFR). The docking scores of many compounds were found to be higher than [6,7-bis(2-methoxy-ethoxy)quinazoline-4-yl]-(3-ethynyl phenyl)amine, an inhibitor of the 1m17 EGFR receptor. Among the selected compounds 7b, 7c, 7e, 7f, 7g, and 8g showed better stability in the molecular dynamics simulation study. (C) 2021 Elsevier B.V. All rights reserved.en_US
dc.identifier.doi10.1016/j.molstruc.2021.130174
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85102081571en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2021.130174
dc.identifier.urihttps://hdl.handle.net/20.500.14619/5137
dc.identifier.volume1234en_US
dc.identifier.wosWOS:000637751200015en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.relation.ispartofJournal of Molecular Structureen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectImidazo[2,1-b][1,3,4]thiadiazoleen_US
dc.subjectADMEen_US
dc.subjectMolecular dockingen_US
dc.subjectCytotoxicityen_US
dc.subjectLevamisoleen_US
dc.subjectMelphalanen_US
dc.subjectMolecular dynamicsen_US
dc.titleSynthesis, molecular docking, and preliminary cytotoxicity study of some novel 2-(naphthalen-1-yl)-methylimidazo[2,1-b][1,3,4] thiadiazolesen_US
dc.typeArticleen_US

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