Synthesis, Characterization, and Molecular Docking Analysis of A Novel NHC Salt and Its Palladium-PEPPSI Complex

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dc.contributor.authorŞahin, Neslihan
dc.contributor.authorÜstün, Elvan
dc.date.accessioned2024-10-26T17:43:10Z
dc.date.available2024-10-26T17:43:10Z
dc.date.issued2023
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractPEPPSI type Pd complexes have wide applications in recent years. Serum albumin carries very important molecules such as oleic and linoleic acids, nitric oxide, vitamin B6, thyroid and so do many drugs. In this study, a novel NHC molecule and its Pd-PEPPSI complex were synthesized and characterized. Both the ligand and the complex were optimized by DFT-based calculation methods. The binding properties of the molecules with HSA were analyzed by molecular docking methods. Binding affinity of -8.04 kcal/mol and inhibition constant of 1.29 µM were determined for NHC salt while the binding affinity was calculated as -7.04 kcal/mol and the inhibition constant as 6.92 µM for Pd-PEPPSI complex.
dc.identifier.doi10.54370/ordubtd.1206005
dc.identifier.endpage23
dc.identifier.issn2146-6440
dc.identifier.issn2146-6459
dc.identifier.issue1
dc.identifier.startpage15
dc.identifier.trdizinid1184323
dc.identifier.urihttps://doi.org/10.54370/ordubtd.1206005
dc.identifier.urihttps://search.trdizin.gov.tr/tr/yayin/detay/1184323
dc.identifier.urihttps://hdl.handle.net/20.500.12418/25048
dc.identifier.volume13
dc.indekslendigikaynakTR-Dizin
dc.language.isoen
dc.relation.ispartofOrdu Üniversitesi Bilim ve Teknoloji Dergisi
dc.relation.publicationcategoryMakale - Ulusal Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.subjectDFT
dc.subjectbenzimidazole
dc.subjectN-heterocyclic carbene
dc.subjectMolecular Docking
dc.subjectPEPPSI
dc.titleSynthesis, Characterization, and Molecular Docking Analysis of A Novel NHC Salt and Its Palladium-PEPPSI Complex
dc.typeArticle

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