Several quantum-mechanics-based descriptors were derived for a diverse set of 48 organic compounds using AM1, PM3, HF/6-31+G, and DFT-B3LYP/6-31+G (d) level of the theory. LC50 values of acute toxicity of the compounds were correlated to the fathead minnow and predicted using calculated descriptors by employing Comprehensive Descriptors for Structural and Statistical Analysis (CODESSA) program....

In the context of the recent pandemic threat by the worldwide spread of H5N1 avian influenza, novel insights into the mechanism of ligand binding and interaction between various inhibitors (zanamivir – ZMV, oseltamivir – OTV, 2,3-didehydro-2-deoxy-N-acetylneuraminic acid – DANA, peramivir – PMV) and neuraminidases (NA) are of vital importance for the structure-based design of new anti-viral dru...

Five new lanostane triterpenoids, ganoderic acid XL1 (1), ganoderic acid XL2 (2), 20-hydroxy-ganoderic acid AM1 (3), ganoderenic acid AM1 (4) and ganoderesin C (5), together with five known triterpenoids (6-10) were isolated from the fruiting bodies of Ganoderma theaecolum. Chemical structures were elucidated on the basis of spectroscopic evidence, including 1D, 2D NMR, mass spectrometric data ...

Methanol dehydrogenase-like protein XoxF of Methylobacterium extorquens AM1 exhibits a sequence identity of 50 % to the catalytic subunit MxaF of periplasmic methanol dehydrogenase in the same organism. The latter has been characterized in detail, identified as a pyrroloquinoline quinone (PQQ)-dependent protein, and shown to be essential for growth in the presence of methanol in this methylotro...

Nós calculamos os potenciais de ionização verticais (VIPs) de nove moléculas pequenas, bem como, os potenciais de uracil e do C 2 F 2 usando diferentes métodos: i) semi-empírico HAM/3; ii) semi-empírico AM1; iii) não empírico Teoria do Funcional de Densidade (TFD) com os modelos uDI(B88-P86)/cc-pVTZ e -ε(SAOP)/TZP; iv) ab initio HF/cc-pVTZ. Os resultados numéricos obtidos com HAM/3 são mais pró...

The study of geochemical transformations undergone by `biological markers' after their incorporation into sediments is an important ®eld of organic geochemistry. Combined with laboratory simulation experiments, molecular mechanics calculations have been shown to be very useful to establish the reaction pathways, and to predict intermediate components and stable reaction end products, especially...

Helicobacter pylori cag pathogenicity island (PAI) is a major determinant of gastric injury via induction of several matrix metalloproteinases (MMPs). In the present study, we examined the influence of the cag PAI on gastric infection and MMP-9 production in mice and in cultured cells. A new mouse colonizing Indian H. pylori strain (AM1) that lacks the cag PAI was used to study the cag PAI impo...