A novel dihydrocoumarin under experimental and theoretical characterization.

Coumarins are natural and synthetic active ingredients widely applied in diverse types of medicinal treatments, such as cancer, inflammation, infection, and enzyme inhibition (monoamine oxidase B). Dihydrocoumarin compounds are of great interest in organic chemistry due to their structural versatilities and, as part of our investigations concerning the structural characterization of small molecules, this work focuses on crystal structure and spectroscopic characterization of the synthesized and crystallized compound 4-(4-methoxyphenyl)-3,4-dihydro-chromen-2-one (C16H14O3). Additionally, a theoretical calculation was performed using density functional theory to analyze the sites where nucleophilic or electrophilic attack took place and to examine the molecular electrostatic potential surface. Throughout all of these calculations, both density functional theory and Car-Parrinello molecular dynamics were performed by fully optimized geometry. The spectroscopic analysis indicated the presence of aromatic carbons and hydrogen atoms, and also the carbonyl and methoxy groups that were confirmed by the crystallographic structure. The C16H14O3 compound has a non-classical intermolecular interaction of type C-H⋅⋅⋅O that drives the molecular arrangement and the crystal packing. Moreover, the main absorbent groups were characterized throughout calculated harmonic vibrational frequencies. Also, natural bond orbital analysis successfully locates the molecular orbital with π-bonding symmetry and the molecular orbital with π* antibonding symmetry. Finally, the gap between highest occupied and lowest unoccupied molecular orbitals implies in a high kinetic stability and low chemical reactivity of title molecule.

Efeito alcalinizante da solução de Ringer com lactato em ovelhas sadias e acidóticas / Alkalinizing effect of lactated Ringer's solution in healthy and acidotic sheep

O estudo teve o objetivo de testar a hipótese de que o efeito alcalinizante da solução de Ringer com lactato (SRL) pode ser maior nos animais portadores de acidose metabólica do que nos sadios, como consequência da necessidade de retorno ao equilíbrio. Seis ovelhas receberam a SRL em volume correspondente a 10% do peso corporal, administrada por infusão contínua intravenosa, durante quatro horas, em duas condições definidas: enquanto eram saudáveis e após a indução experimental de acidose láctica ruminal aguda (ALRA). Amostras de sangue venoso e de urina foram colhidas em quatro momentos: antes do início da infusão, na metade do volume infundido, ao término da infusão e duas horas após. Foram determinados valores de pH sanguíneo e urinário, de pCO2, HCO3 - e BE no sangue, de Na+, K+, Cl-, SID, AG, PPT, Atot e lactato L no plasma, e das excreções fracionadas urinárias de Na+, K+, Cl- e lactato L. A SRL provocou hemodiluição, mas não interferiu nos equilíbrios eletrolítico e acidobase das ovelhas sadias. Apesar de eficaz para reverter a desidratação, não foi capaz de corrigir a acidose metabólica presente após a indução da ALRA.

The aim of this study was to investigate if the alkalinizing effect of lactated Ringer's solution (LRS) is greater in animals with metabolic acidosis than in healthy ones, as a result of the need to restore acid-base balance. LRS was intravenously infused in a volume corresponding to 10% of body weight, continously during four hours, in two definite conditions in the same six ewes: when they were healthy and after experimentally induced acute rumen lactic acidosis (ARLA). Venous blood and urine samples were taken in four moments: before the beginning, in the middle, at the end of the infusion and two hours after. Blood and urine pH, blood pCO2, HCO3 - and BE, and plasma Na+, K+, Cl-, TP and L lactate were measured. Na+, K+, Cl- and L lactate fractional clearance and plasma SID, AG, and Atot were calculated. LRS caused hemodilution but didn't change electrolyte and acid-base balances in healthy ewes. When ewes were affected by ARLA, the infusion of this solution was effective for dehydration reversion but was unable to correct metabolic acidosis.

Chirality of weakly bound complexes: the potential energy surfaces for the hydrogen-peroxide-noble-gas interactions.

We consider the analytical representation of the potential energy surfaces of relevance for the intermolecular dynamics of weakly bound complexes of chiral molecules. In this paper we study the H2O2-Ng (Ng=He, Ne, Ar, Kr, and Xe) systems providing the radial and the angular dependence of the potential energy surface on the relative position of the Ng atom. We accomplish this by introducing an analytical representation which is able to fit the ab initio energies of these complexes in a wide range of geometries. Our analysis sheds light on the role that the enantiomeric forms and the symmetry of the H2O2 molecule play on the resulting barriers and equilibrium geometries. The proposed theoretical framework is useful to study the dynamics of the H2O2 molecule, or other systems involving O-O and S-S bonds, interacting by non-covalent forces with atoms or molecules and to understand how the relative orientation of the O-H bonds changes along collisional events that may lead to a hydrogen bond formation or even to selectivity in chemical reactions.

Chronic sialoadenitis caused by Enterobius vermicularis: case report.

Enterobius vermicularis infection, an oro-faecal transmitted parasitosis, is a frequent finding in infant communities. Enterobius vermicularis is located predominantly in the caecum, appendix, and proximal areas of the ileum and colon, even if reports of some rare extra-intestinal cases have appeared in the literature. The case is reported here of a 62-year-old male presenting a mass in the right submandibular triangle. Histological examination, following removal of submandibular gland, revealed a granulomatous sialoadenitis due to Enterobius vermicularis. A review of the international literature confirms that this is a very rare site and it would appear to be the first report concerning enterobiasis in the salivary glands. Authors advance a hypothesis concerning a possible pathogenic mechanism.