Synthesis, Molecular Docking, Anti-cholinesterase Activity, Theoretical Investigation, and Catalytic Effect of New Encumbered N-benzyladamantyl Substituted Imidazolidin-2-ylidene Carbene Pd-PEPPSI Complexes

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dc.authoridMOKRANI, El Hassen/0000-0002-2725-2940
dc.authoridIkhlef, sofiane/0000-0001-6262-5645
dc.authoridOzdemir, Ismail/0000-0001-6325-0216
dc.authorwosidOZDEMIR, ISMAIL/KVY-3420-2024
dc.contributor.authorIkhlef, Sofiane
dc.contributor.authorLasmari, Sarra
dc.contributor.authorZendaoui, Saber Mustapha
dc.contributor.authorMokrani, El Hassen
dc.contributor.authorTebbani, Dahmane
dc.contributor.authorGurbuz, Nevin
dc.contributor.authorBensouici, Chawki
dc.date.accessioned2024-08-04T21:01:17Z
dc.date.available2024-08-04T21:01:17Z
dc.date.issued2024
dc.departmentİnönü Üniversitesien_US
dc.description.abstractThis study aimed to describe the preparation of novel PEPPSI type Pd(II)-NHC complexes bearing N-benzyladamantyl substituted imidazolidin-2-ylidene group. All synthesized compounds were characterized by using H-1-NMR and C-13-NMR spectroscopies, FTIR, and elemental analysis techniques. One of the objectives of this study was the synthesis of Pd-NHC complexes with AChE/BChE inhibition activities. Among all the tested compounds, complexes 4b and 4c were found to have the most high potential AChE and BChE inhibitory activities with IC50 values of 21.57 +/- 0.23 Mm and 15.78 +/- 0.39 Mm, respectively. Conducting molecular docking studies helped us in gathering crucial information about the main binding interactions of inhibitors and enzymes, and the results were in agreement with the biological evaluation. The synthesized Pd-NHC complexes were employed for catalyzing the direct C2- and C5-arylation reaction between aryl (hetero) halide and a variety of heterocyclic systems. In both cases (C2 and C5-arylation), Pd-NHC complexes catalysts provided access to the arylated heterocycles in good to high yields in the presence of 1 mol% catalyst loading at 150 degrees C. The DFT theoretical investigation showed that the Pd-NHC complexes were of ML2X2 type, where the the Pd(II) cation had a square planar geometry. The interaction energies obtained by energy decomposition analysis (EDA) demonstrated that the 4d and 4e complexes were more stable in the presence of more methyl substituents. The chemical indicators demonstrated that the less stable 4c complex was more reactive in regard to the chemical hardness, chemical potential, and electrophilicity values.en_US
dc.description.sponsorshipTechnological and Scientific Research Council of Turkey TUBIdot;TAK [117R010]en_US
dc.description.sponsorshipThis work was supported by the Technological and Scientific Research Council of Turkey TUB & Idot;TAK (Project No: 117R010).en_US
dc.identifier.doi10.2174/0113852728289791240222054306
dc.identifier.issn1385-2728
dc.identifier.issn1875-5348
dc.identifier.urihttps://doi.org/10.2174/0113852728289791240222054306
dc.identifier.urihttps://hdl.handle.net/11616/104254
dc.identifier.wosWOS:001193843500001en_US
dc.identifier.wosqualityN/Aen_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.language.isoenen_US
dc.publisherBentham Science Publ Ltden_US
dc.relation.ispartofCurrent Organic Chemistryen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectN-Heterocyclic carbenesen_US
dc.subjectpalladium(II) NHC complexesen_US
dc.subjectcholinesterase inhibitorsen_US
dc.subjectmolecular dockingen_US
dc.subjectdirect arylationen_US
dc.subjectDFT theoreticalen_US
dc.titleSynthesis, Molecular Docking, Anti-cholinesterase Activity, Theoretical Investigation, and Catalytic Effect of New Encumbered N-benzyladamantyl Substituted Imidazolidin-2-ylidene Carbene Pd-PEPPSI Complexesen_US
dc.typeArticleen_US

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