Bridged NHC-Pd(II) complexes: Synthesis, DFT calculations, molecular docking, and investigation of catalytic and biological activities

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dc.authoridBoulebd, Houssem/0000-0002-7727-8583
dc.authorwosidBoulebd, Houssem/HMP-2883-2023
dc.contributor.authorFirat, Tuba
dc.contributor.authorBugday, Nesrin
dc.contributor.authorYasar, Seyma
dc.contributor.authorBoulebd, Houssem
dc.contributor.authorMansour, Lamjed
dc.contributor.authorKoko, Waleed S.
dc.contributor.authorHamdi, Naceur
dc.date.accessioned2024-08-04T20:55:55Z
dc.date.available2024-08-04T20:55:55Z
dc.date.issued2024
dc.departmentİnönü Üniversitesien_US
dc.description.abstractSix palladium(II) ( 3a -f ) complexes of the type [Pd 2 ( mu-Cl) 2 (NHC)] were prepared by transmetallation of the corresponding Ag-NHC and [PdCl 2 (CH 3 CN) 2 ] complexes, and their structures were successfully characterised by 1 H NMR, 13 C NMR, HRMS, FTIR and elemental analysis. Density functional theory (DFT) calculations were also realised for the complexes. The prepared complexes were assessed for their catalytic activity in the C -H arylation of 2-isobuthylthiazole as well as for their biological activities. As results, these complexes were found to be potent catalysts in the creation of C5-arylated 2-isobuthylthiazole derivatives via C -H bond activation reaction. Furthermore, biological activity analysis revealed that complex 3a exhibits high cytotoxicity towards both human colon carcinoma cell lines (HCT-116) and hepatocellular carcinoma cell lines (HepG-2) with IC 50 values of 4.2 and 9.3 mu MmL -1 , respectively. Complex 3b also showed antioxidant activity comparable to that of BHT through DPPH and ABTS assays. Both complexes 3d and 3f also showed significant inhibitory activity towards the AChE enzyme with IC 50 values of 5.06 and 2.52 mu MmL -1 , respectively. Finally, all complexes showed excellent antiparasitic activity, with 3b exhibiting strong antileishmanial activity against both L. major promastigotes and amastigotes. The interaction between the most cytotoxic complexes and DNA, envisaged as a potential mechanism of toxicity, was explored by means of docking studies. In summary, these prepared complexes have the potential to serve as potent catalysts for the synthesis of arylated 2-isobutylthiazole and biologically active agents, paving the way for numerous prospects in the fields of medicinal chemistry and organic synthesis.en_US
dc.description.sponsorshipInonu University [FYL-2020-2131]; King Saud University, Riyadh, Saudi Arabia [RSP2024R75]en_US
dc.description.sponsorshipThe authors extended their appreciation to the Researchers Supporting Inonu University BAP Project number FYL-2020-2131 and the authorszed extended their appreciation to the Researchers Supporting Project number (RSP2024R75), King Saud University, Riyadh, Saudi Arabia. The supercomputing resources used in this work to perform DFT calculations were supported by the HPC of UCI-UFMC (Unit e de Calcul Intesif of the University Freres Mentouri Constantine 1).en_US
dc.identifier.doi10.1016/j.jorganchem.2024.123129
dc.identifier.issn0022-328X
dc.identifier.issn1872-8561
dc.identifier.scopus2-s2.0-85190064139en_US
dc.identifier.scopusqualityQ3en_US
dc.identifier.urihttps://doi.org/10.1016/j.jorganchem.2024.123129
dc.identifier.urihttps://hdl.handle.net/11616/101926
dc.identifier.volume1011en_US
dc.identifier.wosWOS:001238900600001en_US
dc.identifier.wosqualityN/Aen_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherElsevier Science Saen_US
dc.relation.ispartofJournal of Organometallic Chemistryen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectPd-NHC complexen_US
dc.subjectDFTen_US
dc.subjectMolecular dockingen_US
dc.subjectC -H activationen_US
dc.subjectThiazolesen_US
dc.subjectBiological activityen_US
dc.titleBridged NHC-Pd(II) complexes: Synthesis, DFT calculations, molecular docking, and investigation of catalytic and biological activitiesen_US
dc.typeArticleen_US

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