title: Pd(II) and Pd(IV) complexes with 5-methyl-5-(4-pyridyl)hydantoin: synthesis, physicochemical, theoretical, and pharmacological investigation.
abstract: The reaction of K2[PdCl4] and PdCl2 with 5-methyl-5-(4-pyridyl)-2,4-imidazolidenedione (L) proceeded with the formation of two different Pd complexes, PdL2Cl2 (1) and PdL2Cl4 (2c), corresponded to a substitution reaction and a substitution reaction along with unanticipated oxidation, respectively. The nature of the oxidizing agent is unknown. These compounds have been studied by elemental analysis, IR, (1)H and (13)CNMR, molar conductivity, and cyclic voltammetry. In addition, structural optimization by DFT calculations and simulation of NMR spectra have been performed and compared with the experimental data. NBO analysis, HOMO and LUMO, have been used to elucidate the information regarding charge transfer within the molecules. Theoretical studies confirmed that in 1 and 2c the trans structures are about 41 and 33 kJ mol(-1) more stable than cis ones. Antibacterial activity and in vitro cytotoxicity of these compounds, as respectively assessed in six bacterial strains and two human tumor cell lines, have been investigated. Results showed the title complexes have the capacity of inhibiting the metabolic growth of bacteria and tumor cells to different extents.
authors.affiliation: Faculty of Chemistry, Bu-Ali Sina University, Hamedan 65174, Iran. Electronic address: jsabounchei@yahoo.co.uk.
authors.forename: Seyyed Javad
authors.initials: SJ
authors.lastname: Sabounchei
authors.affiliation: Faculty of Chemistry, Bu-Ali Sina University, Hamedan 65174, Iran.
authors.forename: Parisa
authors.initials: P
authors.lastname: Shahriary
authors.affiliation: Faculty of Chemistry, Bu-Ali Sina University, Hamedan 65174, Iran.
authors.forename: Sadegh
authors.initials: S
authors.lastname: Salehzadeh
authors.affiliation: Faculty of Chemistry, Bu-Ali Sina University, Hamedan 65174, Iran.
authors.forename: Yasin
authors.initials: Y
authors.lastname: Gholiee
authors.affiliation: Faculty of Chemistry, Bu-Ali Sina University, Hamedan 65174, Iran.
authors.forename: Davood
authors.initials: D
authors.lastname: Nematollahi
authors.affiliation: Faculty of Science, Department of Biology, Bu-Ali Sina University, Hamedan 65174, Iran.
authors.forename: Abdolkarim
authors.initials: A
authors.lastname: Chehregani
authors.affiliation: Faculty of Science, Nahavand University, Nahavand, Iran.
authors.forename: Ameneh
authors.initials: A
authors.lastname: Amani
authors.affiliation: BIO-IDEA Company, Tehran, Iran.
authors.forename: Zohreh
authors.initials: Z
authors.lastname: Afsartala
mesh_terms: D000890:Anti-Infective Agents / Q000138:chemical synthesis / Q000737:chemistry / Q000494:pharmacology; D001419:Bacteria / Q000187:drug effects; D066241:Carbon-13 Magnetic Resonance Spectroscopy; D016923:Cell Death / Q000187:drug effects; D045744:Cell Line, Tumor; D055598:Chemical Phenomena; D004553:Electric Conductivity; D055664:Electrochemical Techniques; D006801:Humans; D006827:Hydantoins / Q000138:chemical synthesis* / Q000737:chemistry / Q000494:pharmacology*; D008826:Microbial Sensitivity Tests; D008958:Models, Molecular; D008968:Molecular Conformation; D008970:Molecular Weight; D010165:Palladium / Q000494:pharmacology*; D066244:Proton Magnetic Resonance Spectroscopy; D013055:Spectrophotometry, Infrared; D013816:Thermodynamics
chemical_list: C000598818:5-methyl-5-(4-pyridyl)hydantoin; D000890:Anti-Infective Agents; D006827:Hydantoins; D010165:Palladium
keywords: 2,4-Imidazolidenedione; Antibacterial activity; Cytotoxicity; DFT calculation; Pd complex; Unanticipated oxidation