PEPPSI type complexes: Synthesis, x-ray structures, spectral studies, molecular docking and theoretical investigations

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dc.authoridÜstün, Elvan/0000-0002-0587-7261
dc.authoridTahir, Muhammad Nawaz/0000-0002-6815-9806;
dc.authorwosidÜstün, Elvan/HJB-1157-2022
dc.authorwosidŞAHİN, Neslihan/F-6402-2019
dc.authorwosidTahir, Muhammad Nawaz/HPB-5726-2023
dc.authorwosidSerdaroğlu, Goncagül/ADT-1750-2022
dc.contributor.authorSerdaroglu, Goncagul
dc.contributor.authorSahin, Neslihan
dc.contributor.authorUstun, Elvan
dc.contributor.authorTahir, Muhammad Navaz
dc.contributor.authorArici, Cengiz
dc.contributor.authorGurbuz, Nevin
dc.contributor.authorOzdemir, Ismail
dc.date.accessioned2024-08-04T20:50:16Z
dc.date.available2024-08-04T20:50:16Z
dc.date.issued2021
dc.departmentİnönü Üniversitesien_US
dc.description.abstractIn this work, three novel potent benzimidazolium-derived PEPPSI type palladium complexes, namely dichloro[1-allyl-3-benzylbenzimidazole-2-ylidene]pyridine palladium(II) (1), dichloro[1-allyl-3-(1-naphthylmethyl)benzimidazole-2-ylidene]pyridine palladium(II) (2) and dichloro[1-allyl-3-(9-anthrylmethyl)benzimidazole-2-ylidene]pyridine palladium(II) (3), were synthesized and characterized by single X-ray crystallography, FT-IR and NMR spectroscopy. The results were compared with the relevant calculated data. After structural and spectroscopic determination, the performance of the global reactivity behavior of these derivatives was evaluated by quantum chemical parameters (QCP) obtained from DFT/B3LYP and HF methods utilized with the 6-311 g**/LANL2DZ basis set. Next, NBO analyses were conducted to enlighten the possible interactions that occur for each derivative and this revealed that the main role in the lowering of the stabilization energies of all the derivatives was sourced from n -> pi* and pi -> pi* interactions. Finally, all the complexes were analyzed for their anticancer potential by the molecular docking method with VEGFR (vascular endothelial growth factor receptor), thioredoxin reductase, breast cancer and the dodecamer structure of DNA. (C) 2021 Elsevier Ltd. All rights reserved.en_US
dc.description.sponsorshipSivas Cumhuriyet University Scientific Research Projects Department [CUBAP: EG. T086]; Scientific and Technological Research of Turkey (TUBITAK-BIDEB), the National Research Fellowship Programen_US
dc.description.sponsorshipThe authors are grateful to the Sivas Cumhuriyet University Scientific Research Projects Department (Project No: CUBAP: EG. T086). All calculations have been carried out at the TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). The authors thank the Scientific and Technological Research of Turkey (TUBITAK-BIDEB), the National Research Fellowship Program for grants to N. S.en_US
dc.identifier.doi10.1016/j.poly.2021.115281
dc.identifier.issn0277-5387
dc.identifier.issn1873-3719
dc.identifier.scopus2-s2.0-85107119336en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.urihttps://doi.org/10.1016/j.poly.2021.115281
dc.identifier.urihttps://hdl.handle.net/11616/99966
dc.identifier.volume204en_US
dc.identifier.wosWOS:000659530900005en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherPergamon-Elsevier Science Ltden_US
dc.relation.ispartofPolyhedronen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectN-heterocyclic carbenesen_US
dc.subjectPEPPSIen_US
dc.subjectAromatic substituent effecten_US
dc.subjectQuantum chemical calculationsen_US
dc.subjectMolecular dockingen_US
dc.titlePEPPSI type complexes: Synthesis, x-ray structures, spectral studies, molecular docking and theoretical investigationsen_US
dc.typeArticleen_US

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