ABSTRACT
Potential inhibitors of a target biomolecule, NAD-dependent deacetylase Sirtuin 1, were identified by a contest-based approach, in which participants were asked to propose a prioritized list of 400 compounds from a designated compound library containing 2.5 million compounds using in silico methods and scoring. Our aim was to identify target enzyme inhibitors and to benchmark computer-aided drug discovery methods under the same experimental conditions. Collecting compound lists derived from various methods is advantageous for aggregating compounds with structurally diversified properties compared with the use of a single method. The inhibitory action on Sirtuin 1 of approximately half of the proposed compounds was experimentally accessed. Ultimately, seven structurally diverse compounds were identified.
ABSTRACT
We report clear evidence of all-optical orientation of carbonyl sulfide molecules with an intense nonresonant two-color laser field in the adiabatic regime. The technique relies on the combined effects of anisotropic hyperpolarizability interaction and anisotropic polarizability interaction and does not rely on the permanent dipole interaction with an electrostatic field. It is demonstrated that the molecular orientation can be controlled simply by changing the relative phase between the two wavelength fields. The present technique brings researchers a new steering tool of gaseous molecules and will be quite useful in various fields such as electronic stereodynamics in molecules and ultrafast molecular imaging.
ABSTRACT
Probable sources and mechanisms of arsenic (As) release in shallow aquifer in eastern Bangladesh are evaluated using statistical analysis of groundwater compositions. Dissolved As in 39 samples ranged from 8.05 to 341.5 microg/L with an average of 95.14 microg/L. Ninety seven percent of wells exceed the WHO limit (10 microg/L) for safe drinking water. Principal component analysis is applied to reduce 16 measured compositional variables to five significant components (principal components--PCs) that explain 86.63% of the geochemical variance. Two component loadings, namely PC 1 and PC 2 (45.31% and 23.05%) indicate the natural processes within the aquifers in which organic matter is a key reactant in the weathering reactions. Four groups of wells are defined by the PCA and each group of wells represents distinct physicochemical characteristics. Among them, group III groundwater shows higher As concentration together with high concentrations of Fe, Mn, dissolved organic carbon, PO4(3-) and HCO3(-) than groups I and II. Speciation calculations suggest that only wells of group III are saturated with respect to siderite, and all groups of samples are supersaturated with respect of rhodochrosite. The relationship of As with these parameters in the different groups of wells of the study area suggests that reductive dissolution of Fe-Mn oxyhydroxides with microbially mediated degradation of organic matter is considered to be the dominant processes to release As in groundwater.
