Synthesis, in vitro cytotoxicity, molecular docking and ADME study of some indolin-2-one linked 1,2,3-triazole derivatives

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dc.authoridDAS, ARNIKA/0000-0001-6196-5074
dc.authoridTAHTACI, HAKAN/0000-0002-1557-6315
dc.authoridkarki, subhas s/0000-0002-5599-3594
dc.authoridGreco, Giulia/0000-0001-8174-9977
dc.authoridSchols, Dominique/0000-0003-3256-5850
dc.authoridKUMAR, SUJEET/0000-0002-0833-158X
dc.contributor.authorDas, Arnika
dc.contributor.authorGreco, Giulia
dc.contributor.authorKumar, Sujeet
dc.contributor.authorCatanzaro, Elena
dc.contributor.authorMorigi, Rita
dc.contributor.authorLocatelli, Alessandra
dc.contributor.authorSchols, Dominique
dc.date.accessioned2024-09-29T15:55:10Z
dc.date.available2024-09-29T15:55:10Z
dc.date.issued2022
dc.departmentKarabük Üniversitesien_US
dc.description.abstractIn pursuit of an anticancer lead, a library of 1,2,3-triazole derivatives (7a-x) was prepared, characterized and screened for in vitro cytotoxicity in different cell lines. Most of the compounds proved to be cytotoxic with IC50 values in the low micromolar range. Further studies showed that the most active compound 7c induces caspasedependent apoptosis in Jurkat cells by activating both the intrinsic and the extrinsic apoptotic pathways and perturbs cell-cycle progression. Moreover, 7c did not show any genotoxic activity. Molecular docking simulations were performed against epidermal growth factor receptor (EGFR). Docking experiments showed that, compounds 7c, 7o and 7 v bind within active sites of epidermal growth factor receptor EGFR (Pdb ID: 6P8Q) by strong hydrogen bonds with residue MET793, Pi-Sulfur with residue MET790 and Pi-Alkyl type interactions with residues LEU788, ALA743. The SwissADME webserver investigation suggested that most of the synthesized compounds follow the rules of drug-likeness.en_US
dc.identifier.doi10.1016/j.compbiolchem.2022.107641
dc.identifier.issn1476-9271
dc.identifier.issn1476-928X
dc.identifier.pmid35168158en_US
dc.identifier.scopus2-s2.0-85124474385en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.urihttps://doi.org/10.1016/j.compbiolchem.2022.107641
dc.identifier.urihttps://hdl.handle.net/20.500.14619/4504
dc.identifier.volume97en_US
dc.identifier.wosWOS:000793702700003en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakPubMeden_US
dc.language.isoenen_US
dc.publisherElsevier Sci Ltden_US
dc.relation.ispartofComputational Biology and Chemistryen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectIndolin-2-oneen_US
dc.subjectCytotoxicityen_US
dc.subjectApoptosisen_US
dc.subjectCell cycleen_US
dc.subjectMolecular dockingen_US
dc.subjectEGFRen_US
dc.subject1,2,3-Triazoleen_US
dc.titleSynthesis, in vitro cytotoxicity, molecular docking and ADME study of some indolin-2-one linked 1,2,3-triazole derivativesen_US
dc.typeArticleen_US

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