3D-QSAR and molecular docking were applied to predict inhibitory activity of 196 compounds towards poly-(ADP-riboso)-polymerase-1 (PARP). Proportion of experimentally active ligands was higher among compounds with good rankings from both methods (57%) compared to compounds scored as inactive by at least one method (40% for docking-active, QSAR-inactive compounds).
A new organic-inorganic hybrid material composed of O-D bromobismuthate anions and bis(4-cyano-1-pyridino)pentane cations was synthesized and characterized. The replacement of Br with I resulted in a decrease in the optical band gap from 2.88 eV for (C17H18N4)(2)Bi2Br10 to 1.59 eV for (C17H18N4)BiI5. Thus, (C17H18N4)BiI5 can be proposed as a candidate material for solid state solar cells.
Carbon monoxide as an example of reducing agent, in contrast to classical reducing agents (hydrogen and metal hydrides), can provide very high atom precision for reductive addition of substrates with various functional groups. This enables synthesis of new compounds with unique structures and properties.
Investigation of charge delocalization (redistribution) in a SpnF-catalyzed reaction that proceeds through overlapping Diels–Alder and bis-pericyclic mechanisms has shown that it is better represented as a nonpolar cycloaddition rather than a cationic rearrangement.
The investigation of antibacterial activity of three-finger cobra cytotoxins towards Gram-negative and Gram-positive bacteria showed no activity against the former species, whereas M. luteus was found most susceptible to cytotoxins. A correlation was revealed between this activity and hydrophobicity of the toxins (HTL scores), total charge and its distribution over the toxin molecule: the absence of Glu-16 residue and the presence of positively charged residues (Lys30/His31) in the tip of the loop 2
The hydrogenation of diphenylacetylene (DPA) on palladium–silver catalysts with a single-atom structure was investigated. It has been shown experimentally that the reaction rate of alkene to alkane hydrogenation is substantially lower than the rate of DPA semi-hydrogenation. The kinetic barriers of all stages of hydrogenation were calculated by the DFT method.
According to the UV-VIS spectroscopic data, preferential solvation in binary solvents results in the formation of less stable ion pairs MQ(+)I(-) as compared to those in individual solvents.
A combination of the common quantum mechanics based transition state theory and exhaustive conformational search for the modeling of difficult reactions with hundreds of competing transition states is proposed. This approach is applied to study all transition state conformations of a reaction occurring in the catechol O-methyltransferase (COMT) active site in the absence of a major part of the enzyme, and the results are compared to the recent QM/MM modeling of this reaction within the enzyme. The main points of the method are (i) constraining of forming bonds upon conformer generation and (ii) preliminary constrained optimizations of located conformations to minima using a quantum mechanical method. Importantly, this methodology is applicable to the quantum mechanical part in QM/MM calculations and can reduce demand for large sampling in difficult cases.
A new organic-inorganic hybrid material containing bromo-bismuthate anions and bis(1-pyridino)hexane cations was synthesized and characterized. The reaction between (C-16/H22N2)(2)Bi2Br10 and HBr in the presence of HI vapor afforded (C16H22N2)(3)(BiBr6)2 as the main product and (C16H22N2)(3)(BiBr6)(BiBr7I) as a by-product containing the BrIBr- anion coordinated
The relationship between crystal structures of three isomeric aminopyridinium iodobismuthates containing one-dimensional [(BiI4)n]n− anions, acidity of aminopyridinium cations and optical properties was revealed
The ion associates [Fe(CN)(6)](4-), M+, [Cu edta](2-), which are observed in the UV-VIS spectra of K-4[Fe(CN)(6)] + Na-2[Cu edta] solutions as an absorption band at 500 nm, contain alkali metal cations, and they are more stable in water-organic solutions than in aqueous solutions.