Bioinorganic Chemistry and Applications · 2012 · 142 citations · 30 references
Natural SciencesChemistryMedicinal ChemistryComputational ChemistryOrganic ChemistryStructure-activity RelationshipsAntifungal AgentsBioinorganic ChemistryCoordination ChemistryMetal-ligand BondingStructure-activity Relationship AnalysisElectronic Structure Of Metal ComplexesFree Radical ScavengingMetal-chelating AntioxidantsMolecular Orbital AnalysisNatural Antifungal Compounds
Metal complexes of (Z)-2-(pyrrolidin-2-ylidene)hydrazinecarbothioamide (L) with Cu(II), Co(II), and Ni(II) chlorides were tested against selected types of fungi and were found to have significant antifungal activities. The free-radical-scavenging ability of the metal complexes was determined by their interaction with the stable free radical 2,2''-diphenyl-1-picrylhydrazyl, and all the compounds showed encouraging antioxidant activities. DFT calculations of the Cu complex were performed using molecular structures with optimized geometries. Molecular orbital calculations provide a detailed description of the orbitals, including spatial characteristics, nodal patterns, and the contributions of individual atoms.
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Kuldeep Singh, Manjeet Singh Barwa, Parikshit Tyagi · European Journal of Medicinal Chemistry · 2005 · 402 citations