Anticancer, antioxidant, DFT calculations, and docking studies of some new peptide-indole conjugates

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dc.authoridBoulebd, Houssem/0000-0002-7727-8583
dc.authorwosidBoulebd, Houssem/HMP-2883-2023
dc.contributor.authorKucukbay, Hasan
dc.contributor.authorGonul, Zeynep
dc.contributor.authorKurucay, Ali
dc.contributor.authorAtes, Burhan
dc.contributor.authorBoulebd, Houssem
dc.contributor.authorKucukbay, F. Zehra
dc.date.accessioned2024-08-04T20:55:54Z
dc.date.available2024-08-04T20:55:54Z
dc.date.issued2024
dc.departmentİnönü Üniversitesien_US
dc.description.abstractIn this study, the structures of six new peptide-indole derivatives were elucidated through spectroscopic and analytical methods following their synthesis. In addition to their anticancer and antioxidant properties, density functional theory (DFT) calculations and docking studies were conducted for the compounds. According to the obtained results, compounds 1 and 3 were identified as the most active against the MCF-7 cell line, with IC50 values of 8.72 and 5.86 mu g/mL, respectively. Conversely, compounds 4 and 1 were found to be the most active against the A549 cell line, with IC50 values of 15.43 and 16.10 mu g/mL, respectively. When compared to standard antioxidants using both the DPPH and iron reduction power assays, the compounds did not exhibit significant antioxidant activity. The molecular geometry and electronic properties of the synthesized peptide-indole derivatives were investigated through theoretical calculations using the Density Functional Theory (DFT) method. Molecular docking studies were also conducted to investigate the binding modes of the synthesized compounds within the active sites of EGFR enzyme.en_US
dc.description.sponsorshipInonu University, Turkey [FOA-2020-2203]en_US
dc.description.sponsorshipWe express our gratitude to Inonu University, Turkey, for providing financial support through BAPB Grand No-FOA-2020-2203.en_US
dc.identifier.doi10.25135/acg.oc.165.2402.3035
dc.identifier.endpage55en_US
dc.identifier.issn1307-6175
dc.identifier.issue1en_US
dc.identifier.scopus2-s2.0-85189455576en_US
dc.identifier.scopusqualityQ4en_US
dc.identifier.startpage38en_US
dc.identifier.urihttps://doi.org/10.25135/acg.oc.165.2402.3035
dc.identifier.urihttps://hdl.handle.net/11616/101915
dc.identifier.volume17en_US
dc.identifier.wosWOS:001191414700001en_US
dc.identifier.wosqualityN/Aen_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherAcg Publicationsen_US
dc.relation.ispartofOrganic Communicationsen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectIndole derivativesen_US
dc.subjectpeptidesen_US
dc.subjectanticanceren_US
dc.subjectantioxidanten_US
dc.subjectDFT calculationsen_US
dc.subjectdocking studyen_US
dc.titleAnticancer, antioxidant, DFT calculations, and docking studies of some new peptide-indole conjugatesen_US
dc.typeArticleen_US

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