Supramolecular Arrangement and DFT analysis of Zinc(II) Schiff Bases: An Insight towards the Influence of Compartmental Ligands on Binding Interaction with Protein

We report, for the first time, a detailed crystallographic study of the supramolecular arrangement for a set of zinc(II) Schiff base complexes containing the ligand 2,6-bis((E)-((2-(dimethylamino)ethyl)imino)methyl)-4-R-phenol], where R=methyl/tert-butyl/chloro. The supramolecular study acts as a pre-screening tool for selecting the compartmental ligand R of the Schiff base for effective binding with a targeted protein, bovine serum albumin (BSA). The most stable hexagonal arrangement of the complex [Zn − Me] (R=Me) stabilises the ligand with the highest FMO energy gap (ΔE=4.22 eV) and lowest number of conformations during binding with BSA. In contrast, formation of unstable 3D columnar vertebra for [Zn − Cl] (R=Cl) tend to activate the system with lowest FMO gap (3.75 eV) with highest spontaneity factor in molecular docking. Molecular docking analyses reported in terms of 2D LigPlot+ identified site A, a cleft of domains IB, IIIA and IIIB, as the most probable protein binding site of BSA. Arg144, Glu424, Ser428, Ile455 and Lys114 form the most probable interactions irrespective of the type of compartmental ligands R of the Schiff base whereas Arg185, Glu519, His145, Ile522 act as the differentiating residues with ΔG=−7.3 kcal mol⁻¹.     

C−C Bond Formation of Benzyl Alcohols and Alkynes Using a Catalytic Amount of KOtBu: Unusual Regioselectivity through a Radical Mechanism

We report a C?C bond‐forming reaction between benzyl alcohols and alkynes in the presence of a catalytic amount of KO^tBu to form α‐alkylated ketones in which the C=O group is located on the side derived from the alcohol. The reaction proceeds under thermal conditions (125 °C) and produces no waste, making the reaction highly atom efficient, environmentally benign, and sustainable. Based on our mechanistic investigations, we propose that the reaction proceeds through radical pathways.     

Interaction of RuIII(EDTA) with cellular thiols and O2: biological implications thereof

Reaction of [Ru^III(EDTA)(CyS)]^2? (edta^4? = ethylenediaminetetraacetate; CySH = cysteine) with molecular oxygen (O₂) has been studied as a function of pH (4.0–8.0) and cysteine concentration (0.2–2.0 mM) at room temperature (25 °C). Biological activities of the [Ru(EDTA)]/CySH/O₂ system pertaining to cleavage of supercoiled plasmid DNA to its nicked open circular form has been explored in this work. Results are discussed in regard to the reaction of the ruthenium(III)-complex with molecular oxygen) and a working mechanism is proposed for the biological activities of the ruthenium(III)-complex in the presence of O₂.     

Synthesis of oxacalothrixin B and its analogues involving iodine/TBHP-mediated electrocyclization

The total synthesis of oxacalothrixins, an isostere of biologically important carbazoloquinone alkaloid, calothrixin B was achieved from 2-acetyl-3-methylbenzofuran. An iodine/TBHP-mediated oxidative cyclization of benzofuranyl-enamine has been employed as a key step to synthesize, the crucial intermediate 1-hydroxy dibenzofurancarbaldehyde. The latter upon reductive cyclization followed by PIDA-mediated oxidation furnished oxacalothrixin B and its analogues.     

Planar solidification of a warm flowing-liquid under different boundary conditions

Planar solidification of a warm flowing liquid with the convective heat transfer to the growing solid layer, has been analysed for the boundary conditions of constant temperature, constant heat flux and convective heat flux at the surface respectively. The mathematical formulation of the problem resulted in a coupled set of two differential equations in temperature and solid thickness as function of position, time and the problem parameters. Analytical expressions for the temperature distribution within the growing solid layer, the rate of solidification and the solidification time are obtained. The perturbation techniques employed here is simple and straight forward in contrast with the earlier techniques. Good agreement between the experimental results and the present solutions is obtained for the convective heat flux boundary condition. The results of this analysis are useful in the design and analysis of experiments dealing with freezing/melting in one dimension. The role of the parameter Stefan number which is small for phase change materials, is discussed in context with the storage of thermal energy.     

Regeneration of Carbonyl Compounds from Oximes and Hydrazones Using Peroxymonosulfate on Silica gel under Solvent-free Conditions

In an environmentally benign solvent-free system, oximes and hydrazones are rapidly transformed into parent carbonyl compounds using peroxymonosulfate on silica gel under microwave irradiation in good to excellent yields.     

Oxidative Cleavage of Oximes with Peroxymonosulfate Ion

Abstract: Peroxymonosulfate ion (oxone®) was found to be an efficient oxidant in the conversion of oximes to carbonyl compounds.     

Correction to: Effect of Basil antioxidant additive on the performance,combustion and emission characteristics of used cooking oil biodiesel in CI engine

Journal of Thermal Analysis and Calorimetry - The solid–liquid equilibria (SLE) of two binary mixtures of organic stabilizers for energetic materials, viz....