Copper(II)acetate complexes with piperazine, 1-methylpiperazine, 1,4-dimethylpiperazine and their monohydrochlorides

New copper(II) acetate complexes with the saturated diheterocyclic bases (L-L): piperazine, 1-methylpiperazine, and 1,4-dimethylpiperazine and their monohydrochlorides, have been prepared and characterised by physico-chemical and spectroscopic methods. They are magnetically dilute and antiferromagnetic, with stoichiometries of the type Cu(OAc)₂(B)_n(B=L-L or L-LHCl and n=2, 1 or 0.5).     

Sulfonation of arylamines: Part 12. Kinetics of thermal decomposition of dimethylanilinium sulfates

Three dimethylanilinium sulfates (DMAS) have been prepared and characterised by elemental and spectral studies. Thermal decomposition of these salts has been studied by TG and simultaneous TG-DTG technique and kinetic parameters were evaluated from both dynamic and isothermal TG data using mechanism based kinetic equations. The thermal decomposition pathways have also been suggested and it has been found that DMAS salts give dimethyl aminobenzenesulfonic acids (DMABSA) via solid state reaction. The primary step in the thermal decomposition involves proton transfer followed by sulfonation.This revised version was published online in November 2005 with corrections to the Cover Date.     

Photoexcitation of the potassium octacyanotungstate(IV)· 5–nitro-1,10–phenanthroline system: kinetics and mechanism of the reaction

The kinetics of thermal reactions of the photochemically-generated species [W(CN)7OH]4− and [W(CN)6–(CNH)(H2O)]2− with 5–nitro-1,10–phenanthroline (nitrophen) in basic and acidic media, respectively, were studied in buffer solutions at pH 4.2–10.6 and ionic strength 7.5×10−2kg−1 at 20°C. The quantum yield for the formation of the photoproduct was calculated and found to depend upon pH and the ligand and [W(CN)8]4− concentrations. The rate constants and quantum yields were less compared with 1,10–phenanthroline due to the electron-withdrawing inductive effect of the nitro group in nitrophen, which makes the latter a weaker ligand. The pseudo-first-order rate constant and quantum yield values in acidic media are higher than in basic media and the mechanisms of the photochemical substitution are different in the two media. This revised version was published online in June 2006 with corrections to the Cover Date.     

Identification of Druggable Targets for Acinetobacter baumannii Via Subtractive Genomics and Plausible Inhibitors for MurA and MurB

Emergence of the multidrug-resistant pathogens has rendered the current therapies ineffective thereby, resulting in the need for new drugs and drug targets. The accumulating protein sequence data has initiated a drift from classical drug discovery protocols to structure-based drug designing. In the present study, in silico subtractive genomics approach was implemented to find a set of potential drug targets present in an opportunist bacterial pathogen, Acinetobacter baumannii (A. baumannii). Out of the 43 targets identified, further studies for protein model building and lead-inhibitor identification were carried out on two cell-essential targets, MurA and MurB enzymes (of A. baumannii designated as MurA_Ab and MurB_Ab) involved in the peptidoglycan biosynthesis pathway of bacteria. The homology model built for each of them was further refined and validated using various available programs like PROCHECK, Errat, ProSA energy plots, etc. Compounds showing activity against MurA and MurB enzymes of other organisms were collected from the literature and were docked into the active site of MurA_Ab and MurB_Ab enzymes. Three inhibitors namely, T6361, carbidopa, and aesculin, showed maximum Glide score, hydrogen bonding interactions with the key amino acid residues of both the enzymes and acceptable ADME properties. Furthermore, molecular dynamics simulation studies on MurA_Ab–T6361 and MurB_Ab–T6361 complexes suggested that the ligand has a high binding affinity with both the enzymes and the hydrogen bonding with the key residues were stable in the dynamic condition also. Therefore, these ligands have been propsed as dual inhibitors and promising lead compounds for the drug design against MurA_Ab and MurB_Ab enzymes.     

In Cellulo Generation of Fluorescent Probes for Live-Cell Imaging of Cylooxygenase-2

Live-cell imaging with fluorescent probes is an essential tool in chemical biology to visualize the dynamics of biological processes in real-time. Intracellular disease biomarker imaging remains a formidable challenge due to the intrinsic limitations of conventional fluorescent probes and the complex nature of cells. This work reports the in cellulo assembly of a fluorescent probe to image cyclooxygenase-2 (COX-2). We developed celecoxib-azide derivative 14 , possessing favorable biophysical properties and excellent COX-2 selectivity profile. In cellulo strain-promoted fluorogenic click chemistry of COX-2-engaged compound 14 with non/weakly-fluorescent compounds 11 and 17 formed fluorescent probes 15 and 18 for the detection of COX-2 in living cells. Competitive binding studies, biophysical, and comprehensive computational analyses were used to describe protein-ligand interactions. The reported new chemical toolbox enables precise visualization and tracking of COX-2 in live cells with superior sensitivity in the visible range.     

A longitudinal view of mathematics achievement of primary students: case studies from Japan, Singapore, and the United States

This paper shares results from a secondary analysis of data from the participation of Japanese, Singaporean, and U.S. students in the International Project on Mathematical Attainment (IPMA). IPMA was a longitudinal study to assess the mathematics achievement of primary students from their first year of schooling through the end of fifth grade. Tests were constructed to enable achievement on the same items to be assessed over multiple years, thus permitting the assessment of growth in achievement throughout primary school. Achievement is compared to the grade at which the content is introduced so that achievement can be related to students’ opportunity to learn.     

Mehar’s method for solving fully fuzzy linear programming problems with L-R fuzzy parameters

To the best of our knowledge, there is no method in literature for solving such fully fuzzy linear programming (FLP) problems in which some or all the parameters are represented by unrestricted L-R flat fuzzy numbers. Also, to propose such a method, there is need to find the product of unrestricted L-R flat fuzzy numbers. However, there is no method in the literature to find the product of unrestricted L-R flat fuzzy numbers.In this paper, firstly the product of unrestricted L-R flat fuzzy numbers is proposed and then with the help of proposed product, a new method (named as Mehar’s method) is proposed for solving fully FLP problems. It is also shown that the fully FLP problems which can be solved by the existing methods can also be solved by the Mehar’s method. However, such fully FLP problems in which some or all the parameters are represented by unrestricted L-R flat fuzzy numbers can be solved by Mehar’s method but can not be solved by any of the existing methods.     

Elucidating the intermolecular hydrogen bonding interaction of proline with amides—quantum chemical calculations

Structural Chemistry - The hydrogen-bonded complexes formed between proline and amides have been investigated completely by the use of computational methods such as Atoms In Molecules (AIM),...