Thermodynamics of binding of 2-methoxy-3-isopropylpyrazine and 2-methoxy-3-isobutylpyrazine to the major urinary protein

In the present study we examine the thermodynamics of binding of two related pyrazine-derived ligands to the major urinary protein, MUP-I, using a combination of isothermal titration calorimetry (ITC), X-ray crystallography, and NMR backbone (15)N and methyl side-chain (2)H relaxation measurements. Global thermodynamics data derived from ITC indicate that binding is driven by favorable enthalpic contributions, rather than the classical entropy-driven hydrophobic effect. Unfavorable entropic contributions from the protein backbone and side-chain residues in the vicinity of the binding pocket are partially offset by favorable entropic contributions at adjacent positions, suggesting a "conformational relay" mechanism whereby increased rigidity of residues on ligand binding are accompanied by increased conformational freedom of side chains in adjacent positions. The principal driving force governing ligand affinity and specificity can be attributed to solvent-driven enthalpic effects from desolvation of the protein binding pocket.     

Structural Elucidation and Position Identification of Cu(II) ion in Hexaaquazinc(diaquabismalonto)zincate: Single Crystal EPR and Optical Studies

Journal of Cluster Science - Single crystal electron paramagnetic resonance (EPR), powder X-ray diffraction (XRD), Fourier transform-infrared (FT-IR) and UV–Visible (UV–Vis)...     

The Thermal Dissociation of Phenol-Blocked Toluene Diisocyanate Crosslinkers

Abstract

The thermal dissociation reaction of different phenol-blocked toluene diisocyanate crosslinkers has been studied by the use of differential scanning calorimetry. It was found that dissociation occurs after melting of the adduct. The dissociation reaction rate constants, activation energies, and the heat of reaction values are reported. Adducts with orthosubstituted phenols dissociate at a faster rate than those with para isomers. The regeneration of isocyanate functionality was identified by an infrared spectrophotometer.     

Synthesis and Characterization of Some Novel Polymaleamides from N,N'-Biphenylbismaleimide and Aliphatic Diamines

New polymaleamides were synthesized by ring-opening polyaddition of N,N'-biphenylbismaleimide (BPBMI) to the aliphatic diamines 1,4-diaminobutane, 1,6-diaminohexane, 1,8-diaminooctane, piperazine, and 2,5-dimethylpiperazine in m-cresol. The appropriate model compound was also prepared. These polymers are completely soluble in concentrated sulfuric acid as well as in m-cresol and are found to be insoluble in common organic solvents. The identities of BPBMI, the model compound, and the polymaleamides were confirmed by elemental analysis and IR spectroscopy. These polymaleamides were found to have inherent viscosities in the range 0.10–0.14 dL/g. Their IR spectra reveal the retention of cis-geometry about the C=C bonds in BPBMI and in the polymaleamides. The thermal degradation behavior of the polymaleamides was studied by thermogravimetric analysis, differential scanning calorimetry, and mass spectrometry. Fragmentation schemes for the polymaleamides are proposed.     

Synthesis,spectroscopic (FT-IR and NMR), DFT and molecular docking studies of ethyl 1-(3-nitrophenyl)-5-phenyl-3-((4-(trifluoromethyl)phenyl)carbamoyl)-1H-pyrazole-4-carboxylate

Research on Chemical Intermediates - Trifluoromethyl group containing pyrazole-3-carboxamide derivative is synthesized and the structure of the molecule (E3N5PC) has been verified by using FT-IR,...     

Fabrication and characterization of a novel wound scaffold based on polyurethane added with Channa striatus for wound dressing applications

Abstract

Wound healing is a complex process and it involves restoration of damaged skin tissues. Several wound dressings comprising naturally made substances are constantly investigated to assist wound healing. In this research, a new wound dressing based on polyurethane (PU) supplemented with essence of Channa striatus (CS) fish oil was made by electrospinning. Morphological study depicted the reduction in fiber diameter than PU with the addition of fish oil (0.552?±?0.109?μm for 8:1 v/v% and 0.519?±?0.196?μm 7:2 v/v%) than the pristine PU (0.971?±?0.205?µm). Fourier transform infrared spectroscopy (FTIR) analysis revealed the presence of fish oil in the composite as identified through increasing peak intensity. Fish oil resulted in the hydrophilic behavior (88?±?3 (8:1 v/v) and 70?±?6 (7:2 v/v)) as revealed in the contact angle analysis. Thermal gravimetric analysis (TGA) showed the superior thermal behavior of the wound dressing patch compared to the PU. Atomic force microscopy (AFM) analysis insinuated a decrease in the surface roughness of the pristine polyurethane with the added fish oil. Coagulation assays signified the delay in the blood clotting time portraying its anti-thrombogenic behavior. Hemolytic assay revealed the less toxic nature of the developed nanocomposites with the red blood cells (RBC’s) depicting its safety with blood. Hence, polyurethane nanofibers supplemented with fish oil made them as deserving candidates for wound dressing application.     

β‐Functionalized meso Tetrahalothien‐2‐ylporphyrins: Synthesis,Spectral, and Electrochemical Properties

Two types of β‐ functionalized (mono nitrated and perbrominated) meso tetrakis(5‐halothien‐;2‐yl)porphyrins, which can be used as precursors for the synthesis of other asymmetric and highly substituted porphyrins, have been synthesised and characterized. Introduction of a nitro group at the β‐ position shifted soret band 11–16 nm to the red region and redox potentials to > 170 mV for oxidation and > 250 mV for reduction anodically. Perbromination of halothienylporphyrins lead to enhanced bathochromically shifted uv‐visible spectral bands, but had only marginal influence on oxidation potentials. Effect of mono nitro group and eight bromo groups on the electronic properties of the porphyrins is attributed, respectively to, the electron deficiency created in the porphyrin π‐ system and the nonplanar conformation induced by the bulky bromo groups.