Molecular docking studies of benzimidazopyrimidine and coumarin substituted benzimidazopyrimidine derivatives: As potential human Aurora A kinase inhibitors.

Protein kinases are important drug targets in human cancers, inflammation and metabolic diseases. Docking studies was performed for all the benzimidazopyrimidine and coumarin substituted benzimidazopyridimine derivatives with human Aurora A kinase target (3FDN) employing flexible ligand docking approach by using AutoDock 4.2. All the compounds were found to have minimum binding energy ranging from -6.26 to -9.29 kJ/mol. Among the molecules tested for docking study, 10-(6-Bromo-2-oxo- 2H-chromen-4-ylmethyl)-2-isopropyl-10H-benzo[4,5]imidazo[1,2-a]pyrimidin-4-one (2k) showed minimum binding energy (-9.29 kJ/mol) with ligand efficiency of -0.31. All the ligands were docked deeply within the binding pocket region of 3FDN showing hydrogen bonds with Ala 213 and Asn 261. The docking study results showed that these derivatives are excellent inhibitor of human Aurora A kinase target; and also all these docked compounds have good inhibition constant, vdW + Hbond + desolv energy with best RMSD value

Investigation of the crystal structures of n-(4-fluorobenzoyl) benzenesulfonamide and n-(4-fluoro-benzoyl)-4-methylbenzenesulfonamide

The title compound, C26H26N2O7, is a thia­midine derivative. Geometric parameters are in the usual ranges. The crystal packing is stabilized by a classical N—H⋯O hydrogen bond, several weak C—H⋯O hydrogen bonds and a π–π stacking inter­action

Control of exhaust emissions using piston coating on two-stroke SI engines with gasoline blends

An increase in fuel utilization to internal combustion engines, variation in gasoline price, reduction of the fossil fuels and natural resources, needs less carbon content in fuel to find an alternative fuel. This paper presents a comparative study of various gasoline blends in a single-cylinder two-stroke SI engine. The present experimental investigation with gasoline blends of butanol and propanol and magnesium partially stabilized zirconium (Mg-PSZ) as thermal barrier coating on piston crown of 100 µm. The samples of gasoline blends were blended with petrol in 1:4 ratios: 20 % of butanol and 80 % of gasoline; 20 % of propanol and 80 % of gasoline. In this work, the following engine characteristics of brake thermal efficiency (BTH), specific fuel consumption (SFC), HC, and CO emissions were measured for both coated and non-coated pistons. Experiments have shown that the thermal efficiency is increased by 2.2 % at P20. The specific fuel consumption is minimized by 2.2 % at P20. Exhaust emissions are minimized by 2.0 % of HC and 2.4 % of CO at B20. The results strongly indicate that the combination of thermal barrier coatings and gasoline blends can improve engine performance and reduce exhaust emissions

Syntheses, structure, reactivity and species recognition studies of oxo-vanadium(V) and -molybdenum(VI) complexes

Alkoxo-rich Schiff-bases of potentially tri-, tetra- and penta-dentate binding capacity, and their sodium tetrahydroborate-reduced derivatives, have been synthesized. Their oxo-vanadium(V) and -molybdenum(VI) complexes were synthesized and characterized using several analytical and spectral techniques including multinuclear NMR spectroscopy and single-crystal X-ray diffraction studies. Eight structurally different types of complexes possessing distorted square-pyramidal, trigonal-bipyramidal and octahedral geometries have been obtained. While (VO)-O-V exhibits dimeric Structures with 2-HOC6H4CH=NC(CH2OH)(3) and 2-HOC6H4CH2-NHC(CH2OH)(3) and related ligands through the formation of a symmetric V2O2 core as a result of bridging of one of the CH2O- groups, Mo O-VI gives only mononuclear complexes even when some unbound CH2OH groups are available and the metal center is co-ordinatively unsaturated. In all the complexes the nitrogen atom from a HC=N or H2CNH group of the ligand occupies a near trans position to the M=O bond. While the Schiff-base ligands act in a tri- and tetra-dentate manner in the vanadium(V) complexes, they are only tridentate in the molybdenum(VI) complexes. Proton NMR spectra in the region of bound CH, provides a signature that helps to differentiate dinuclear from mononuclear complexes. Carbon-13 NMR co-ordination induced shifts of the bound CH, group fit well with the charge on the oxometal species and the terminal or bridging nature of the ligand. The reactivity of the vanadium(V) complexes towards bromination of the dye xylene cyanole was studied. Transmetallation reactions of several preformed metal complexes of 2-HOC6H4CH=NC(CH2OH)(3) with VO3+ were demonstrated as was selective extraction of VO3+ from a mixture of VO(acac)(2)] and MoO2(acac)(2)] using this Schiff base. The unusual selectivity and that of related derivatives for VO3+ is supported by binding constants and the solubility of the final products, and was established through a.c. conductivity measurements. The cis-MoO22+ complexes with alkoxo binding showed an average Mo-O-alk distance of 1.926 Angstrom, a value that is close to that observed in the molybdenum(VI) enzyme dmso reductase (1.92 Angstrom). Several correlations have been drawn based on the data

Crystal structure of (1E, 1'E)-N, N'-(ethane-1,2-diyl) bis(pyridin-2-yl)methanimine]

The whole molecule of the title compound, C14H14N4, is generated by twofold rotation symmetry. The twofold axis bisects the central -CH2-CH2-bond and the planes of the pyridine rings are inclined to one another by 65.60 (7)degrees. In the crystal, there are no significant intermolecular interactions present

ChemInform Abstract: Addition of NOCl to Cyclic Vinylsilanes: An Unexpected Reversal of Regiochemistry.

ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option

Ethyl 2-Cyano-5-Oxo-5-(thiophen-2-yl)-3-(3,4,5-trimethoxyphenyl) Pentanoate

In the title compound, C21H23NO6S, the dihedral angle between the thio­pene and benzene rings is 88.66 (6)°. In the crystal, mol­ecules are connected by C—H⋯N and C—H⋯O hydrogen bonds, forming a tape along [10-1]. In addition, C—H⋯π and π–π stacking [centroid–centroid distance = 3.879 (2) Å between the thio­phene rings] inter­actions are observed

6,7-Dimethoxy-2,4-diphenylquinoline

In the title structure of the title compound, C23H19NO2, two conformationally similar molecules (A and B) comprise the asymmetric unit. The dihedral angle between phenyl rings bridged by the quinoline moiety are 76.25(8)° in molecule A and 70.39(9)° in molecule B. In the crystal, the independent molecules are connected by C - HO hydrogen bonds and the resulting dimeric aggregates are linked by �-� inter-centroid distance = 3.7370(8)à and C - H� interactions, forming a three-dimensional architecture