Synthesis, in vitro antifungal activity and mechanism of action of four sterol hydrazone analogues against the dimorphic fungus Paracoccidioides brasiliensis.

The design and synthesis of novel sterol hydrazone analogues (9, 10, 11 and 12) are described, followed by their evaluation as inhibitors of fungal growth, using Paracoccidioides brasiliensis as the biological tester. Compounds 9, 10, 11 and 12 generated a dose-dependent effect in fungal growth, particularly 9, 11 and 12, which were active at nanomolar concentrations (100 nM). When P.

A density functional theory study of the topology of the charge density of complexes of 8-hydroxyquinoline with Mn(III), Fe(III), and Co(III).

By use of the quantum theory of atoms in molecules, it was found that the electronic charge distribution rho(r) of the metal atoms in Mn(III), Fe(III), and Co(III) complexes of 8-hydroxyquinoline (8HQ) showed eight nonbonded concentrations in their valence shell that were located at the corners of a cube and a depletion region was located in each of its six faces. Coordination was such that regions of charge concentration of the ligands matched the depletion ones of the metal. The O- and N-metal bonds showed low rho(r(c)) values at the bond critical point r(c) and low and positive ones for its Laplacian indicating that they were dative bonds of close shell type with a degree of covalency.

Dipole orientation and surface cluster size effects on chemisorption-induced magnetism: a DFT study of the interaction of gold-thiopolypeptide.

A nanosystem formed by a high electric dipole moment thiopolypeptide alpha-helix, consisting of eight l-glycine units, chemisorbed on the (111) surface of Au23 and Au55 clusters, with the S as the linking atom, was studied using the wave function broken symmetry UDFT method. We have found a strong correlation between the orientation of the electric dipole of the alpha-helix and charge transfer and the magnetic behavior of the adsorbate-cluster system. Upon chemisorption, dipole moments may be quenched or enhanced, with respect to the gas phase value, with the strongest reduction corresponding to the magnetic state.

Topology of charge density of flucytosine and related molecules and characteristics of their bond charge distributions.

The molecular charge distribution of flucytosine (4-amino-5-fluoro-2-pyrimidone), uracil, 5-fluorouracil, and thymine was studied by means of density functional theory calculations (DFT). The resulting distributions were analyzed by means of the atoms in molecules (AIM) theory. Bonds were characterized through vectors formed with the charge density value, its Laplacian, and the bond ellipticity calculated at the bond critical point (BCP).

Characterization of neuraminidase-resistant mutants derived from rotavirus porcine strain OSU.

Infection by some rotavirus strains requires the presence of sialic acid on the cell surface, its infectivity being reduced in cells treated with neuraminidase. A neuraminidase treatment-resistant mutant was isolated from the porcine rotavirus strain OSU. In reassortant strains, the neuraminidase-resistant phenotype segregated with the gene coding for VP4.