Herein is presented the synthesis, characterization, electrochemical studies, DFT calculations and in vitro evaluation of amoebicidal activity in trophozoites of Entamoeba histolytica of twenty ruthenium (II) mixed compounds with general formulae: [Ru(pdto)(E-E)]Cl (E-E bidentate, either neutral or negatively charged ligands). For compounds under study, O-O, N-O and N-N auxiliary donor ligands demonstrate to have a crucial impact on the electronic properties and that it is possible to modulate the antiparasitic activity. Among analyzed complexes, only four present a better performance compared to typically used metronidazole drug (IC < 6.80 μmol/L) to treat amebiasis disease. For studied compounds, structure-activity relationships are strongly determined by either the redox potential (E) of Ru/Ru and calculated molar volume (V) of the complexes.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1016/j.ejmech.2020.112084 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Rapid and scalable ruthenium catalyzed meta-C-H alkylation enabled by resonant acoustic mixing.
Commun Chem
December 2024
KAUST Catalysis Center, King Abdullah University of Science and Technology (KAUST), Thuwal, 23955-6900, Saudi Arabia.
Synthetic chemistry approaches for direct C-H bond alkylation offers a promising alternative to traditional functional-group-centered strategies which often involve multi-step procedures and may suffer from a variety of challenges including scalability. Here, we introduce resonant mixing as an efficient method for meta-C-H alkylation of arenes using a Ru-catalyst, avoiding the need for bulk solvents, external temperature, or light. The described methodology is highly rapid, enabling multigram-scale synthesis of meta-alkylation products within a short reaction time and achieving a very high turnover frequency.
View Article and Find Full Text PDFCoverage-dependent stability of RuSi on Ru(0001): a comparative DFT and XPS study.
Phys Chem Chem Phys
November 2024
Advanced Research Center for Nanolithography, Science Park 106, Amsterdam 1098 XG, The Netherlands.
This work investigates the interaction of silicon with ruthenium, extending from Si-defect centers in ruthenium bulk to the adsorption of Si on the Ru(0001) surface. Using density functional theory (DFT) we calculate the interaction energies of up to 2 monolayers (MLs) of Si with this surface, uncovering the initial formation of ruthenium silicide (RuSi). Our results demonstrate that Si readily forms substitutional defects (Si) in bulk ruthenium.
View Article and Find Full Text PDFTuning Electron-Transfer Driving Force in Photosynthetic Special Pair Models.
Chemistry
January 2025
Universidad de Buenos Aires, Facultad de Ciencias Exactas y Naturales, Departamento de Química Inorgánica, Analítica y Química Física, Pabellón 2, Ciudad Universitaria, C1428EHA, Buenos Aires, Argentina.
Visible-light excitation of a family of bimetallic ruthenium polypyridines with the formula [Ru(tpy)(bpy)(-CN)Ru(py)L] (RuRuL), where L=Cl, NCS, DMAP and ACN, was used to prepare photoinduced mixed-valence (PI-MV) MLCT states as models of the photosynthetic reaction center. Ultrafast transient absorption spectroscopy allowed to monitor photoinduced IVCT bands between 6000 and 11000 cm. Mulliken spin densities resulting from DFT and (TD)DFT computations revealed the modulation of the charge density distribution depending on the ligand substitution pattern.
View Article and Find Full Text PDFImplementation of frozen density embedding in CP2K and OpenMolcas: CASSCF wavefunctions embedded in a Gaussian and plane wave DFT environment.
J Chem Phys
October 2024
University of Zürich, Winterthurerstrasse 190, 8057 Zürich, Switzerland.
Most chemical processes happen at a local scale where only a subset of molecular orbitals is directly involved and only a subset of covalent bonds may be rearranged. To model such reactions, Density Functional Theory (DFT) is often inadequate, and the use of computationally more expensive correlated wavefunction (WF) methods is required for accurate results. Mixed-resolution approaches backed by quantum embedding theory have been used extensively to approach this imbalance.
View Article and Find Full Text PDFThe Many Facets of Ru(dppe) Acetylide Compounds.
Chemistry
December 2024
Univ. Rennes, CNRS, ISCR (Institut des Sciences Chimiques de Rennes)-UMR, 6226 35000, Rennes, France.
In this contribution, we describe the various research domains in which Ru alkynyl derivatives are involved. Their peculiar molecular properties stem from a strong and intimate overlap between the metal centered d orbitals and the π system of the acetylide ligands, resulting in plethora of fascinating properties such as strong and tunable visible light absorption with a strong MLCT character essential for sensing, photovoltaics, light-harvesting applications or non-linear optical properties. Likewise, the d/π mixing results in tunable redox properties at low potential due to the raising of the HOMO level, and making those compounds particularly suited to achieve redox switching of various properties associated to the acetylide conjugated ligand, such as photochromism, luminescence or magnetism, for charge transport at the molecular level and in field effect transistor devices, or charge storage for memory devices.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!