In this work, the isonicotinamide was coordinated to the Cobalt ion in oxidation state +2. The relevance of this work is the investigation of the in vitro bactericidal potential of the synthesized complex when tested in Gram-positive and negative bacteria strains. This study is motivated by the need to obtain new materials that have antibiotic properties and that, in the future, may become an effective drug against resistant bacteria. A new coordination compound of Cobalt and isonicotinamide, [Co(H 2 O)(isn) 3 ](BF 4) 2 , was synthesized and described. The compound was characterized by thermoanalytical techniques TG-DTG and TG-DSC, where it was possible to propose the mechanism of thermal decomposition. Through the spectroscopy in the region of the medium infrared (FTIR), it is possible to infer the site of connection between isonicotinamide and metal. The bactericidal activity of [Co(H 2 O)(isn) 3 ](BF 4) 2 , CoCl 2 and free Isonicotinamide were tested for the bacteria Streptococcus mutans (Gram+) and Escherichia coli (Gram−) and the synthesized compound showed to be sensitive for both bacteria.

Studies of coordinated compounds containing ruthenium (Ru 2+ and Ru 3+

No abstract

Photochemical reactions of ruthenium (II) complexes of type trans‐[Ru(NH3)4LL']2+, where L is a nitrogenous heterocyclic ligand, pyridine (py), isonicotinamide (isn), 4‐acetylpyridine (4‐acpy) or 4‐picoline (4‐pic), and L´ is a 1,2‐bis(4‐pyridyl)ethane (bpa) ligand, were studied with the purpose of evaluating the ligand exchange when, in solution, the complexes are irradiated at the wavelengths of 365, 436, 480 and 519 nm. The study revealed that at lower wavelengths, a labilization process is observed for py and 4‐pic ligands, even at low quantum yields, indicating the dependence of the photolabeling process on the wavelength. The study also reveals that for the filters of greater wavelength, the processes of photolabilization do not occur for any of the studied complexes. The study also shows that there are no photolization processes for the complexes obtained with the isn and 4‐acpy ligands, and it is therefore possible to classify them as nonreactive.

Chagas disease is caused by the protozoan Trypanosoma cruzi and is widely distributed throughout Latin America. Because it is a pathology neglected by the pharmaceutical industry and because existing drugs have low efficacy and several side effects, interest in new drugs has been increasing. Due to the necessity of the discovery of new structures, the objective of this work was to relate the biological activity of natural and semi-synthetic aromatic compounds, inhibitors of glyceraldehyde 3-phosphate dehydrogenase enzyme, with descriptors calculated by molecular modeling, such as HOMO-LUMO frontier orbitals, partition coefficient (LogP) and water solubility (LogS), in addition to performing a molecular docking study, in order to obtain a better molecular view of the interaction of the aromatic compounds with the active site of the enzyme. It was observed that the compounds involved in the study interacted attractively with the enzyme, in accordance with experimental studies, and had adequate solubility for good pharmacokinetics. It was also possible to relate the pharmacological activity of some compounds with the energy of the LUMO orbital. The study showed that the methodology used in this work can be used to understand the interaction of active compounds with their respective targets, saving time and resources. __________________________________________________________________________________ Keywords: Chagas disease, molecular docking, molecular modeling, aromatic compounds Graphical Abstract:MOL2NET, 2017, 3, http://sciforum.net/conference/mol2net-03 2 Introduction:

In this work, the use of computational methods was essential to distinguish the three possible isomeric structures of the [RuCl 3 (H 2 O) 2 (Gly)] molecule. The characterization of these molecules was performed using IR, NMR and UV-VIS simulations. Some calculations related to the optimization of structures and properties such as chemical hardness and dipole moment were also conducted. The fac-cis isomer presented promising data when compared to the experimental data, indicating that this is the likely experimentally synthesized isomer. This study demonstrates the technical utility of the computational calculations by virtue of situations that prevent the realization of X-ray diffraction.