Molecular interactions between amine and cyclic ketones at different temperatures

Measurement of densities ρ, viscosities η, and ultrasonic speeds u has been carried out for binary mixtures of N,N-diethylaniline (N,N-DEA) with acetophenone, cyclopentanone, cyclohexanone (CH), and 2-methylcyclohexanone (Me-CH) and their pure liquids at (303.15 and 308.15) K. These experimental data have been used to calculate the excess molar volume V ^E, deviation in ultrasonic velocity ?u, deviation in isentropic compressibility ?κ _s , and deviation in viscosity ?η. The variation of these properties with composition of the mixtures suggests dipole–dipole interactions and charge-transfer complex formation between N,N-diethylaniline and dipolar ketones. The magnitude of the property is found to depend on the chain length of the ketones’ molecule. The viscosity data have been correlated using three equations: Grunberg and Nissan (Nature 164:799–800, 1949), Katti and Chaudhri (J Chem Eng Data 9:442–443, 1964), and Hind et al. (Trans Faraday Soc 56:328–330, 1960). These results have been fitted to the Redlich–Kister polynomial using multiparametric nonlinear regression analysis to estimate the binary coefficients and standard errors.     

Serendipitous Discovery of a Potent Influenza Virus A Neuraminidase Inhibitor

We have previously reported a potent neuraminidase inhibitor that comprises a carbocyclic analogue of zanamivir in which the hydrophilic glycerol side chain is replaced by the hydrophobic 3‐pentyloxy group of oseltamivir. This hybrid inhibitor showed excellent inhibitory properties in the neuraminidase inhibition assay (K_i=0.46 nM ; K_{i (zanamivir)}=0.16 nM ) and in the viral replication inhibition assay in cell culture at 10^?8 M . As part of this lead optimization, we now report a novel spirolactam that shows comparable inhibitory activity in the cell culture assay to that of our lead compound at 10^?7 M . The compound was discovered serendipitously during the attempted synthesis of the isothiourea derivative of the original candidate. The X‐ray crystal structure of the spirolactam in complex with the N8 subtype neuraminidase offers insight into the mode of inhibition.     

Cu(OAc)2 entrapped on ethylene glycol-modified melamine–formaldehyde polymer as an efficient heterogeneous catalyst for Suzuki–Miyaura coupling reactions

Research on Chemical Intermediates - This work is described as an environmental friendly approach for Cu(OAc)2 entrapped on ethylene glycol-modified melamine–formaldehyde-based polymeric...     

Deciphering the Role of Filamin B Calponin-Homology Domain in Causing the Larsen Syndrome,Boomerang Dysplasia,and Atelosteogenesis Type I Spectrum Disorders via a Computational Approach

Filamins (FLN) are a family of actin-binding proteins involved in regulating the cytoskeleton and signaling phenomenon by developing a network with F-actin and FLN-binding partners. The FLN family comprises three conserved isoforms in mammals: FLNA, FLNB, and FLNC. FLNB is a multidomain monomer protein with domains containing an actin-binding N-terminal domain (ABD 1–242), encompassing two calponin-homology domains (assigned CH1 and CH2). Primary variants in FLNB mostly occur in the domain (CH2) and surrounding the hinge-1 region. The four autosomal dominant disorders that are associated with FLNB variants are Larsen syndrome, atelosteogenesis type I (AOI), atelosteogenesis type III (AOIII), and boomerang dysplasia (BD). Despite the intense clustering of FLNB variants contributing to the LS-AO-BD disorders, the genotype-phenotype correlation is still enigmatic. In silico prediction tools and molecular dynamics simulation (MDS) approaches have offered the potential for variant classification and pathogenicity predictions. We retrieved 285 FLNB missense variants from the UniProt, ClinVar, and HGMD databases in the current study. Of these, five and 39 variants were located in the CH1 and CH2 domains, respectively. These variants were subjected to various pathogenicity and stability prediction tools, evolutionary and conservation analyses, and biophysical and physicochemical properties analyses. Molecular dynamics simulation (MDS) was performed on the three candidate variants in the CH2 domain (W148R, F161C, and L171R) that were predicted to be the most pathogenic. The MDS analysis results showed that these three variants are highly compact compared to the native protein, suggesting that they could affect the protein on the structural and functional levels. The computational approach demonstrates the differences between the FLNB mutants and the wild type in a structural and functional context. Our findings expand our knowledge on the genotype-phenotype correlation in FLNB-related LS-AO-BD disorders on the molecular level, which may pave the way for optimizing drug therapy by integrating precision medicine.     

Relation Between CPT Violation in Neutrino Masses and Mixings

The neutrino parameters determined from the solar neutrino data and the anti-neutrino parameters determined from KamLAND reactor experiment are in good agreement with each other. However, the best fit points of the two sets differ from each other by about 10⁻⁵ eV² in mass-square difference and by about 2° in the mixing angle. Future solar neutrino and reactor anti-neutrino experiments are likely to reduce the uncertainties in these measurements. This, in turn, can lead to a signal for CPT violation in terms a non-zero difference between neutrino and anti-neutrino parameters. In this paper, we propose a CPT violating mass matrix which can give rise to the above differences in both mass-squared difference and mixing angle and study the constraints imposed by the data on the parameters of the mass matrix.     

First structural characterization of core modified 10,15-meso aryl azuliporphyrins: observation of C-H...pi interaction between pyrrole beta-CH and mesityl ring

First successful syntheses and structural characterization of new core modified meso aryl azuliporphyrins by a simple [3 + 1] methodology are reported.     

Dynamic multiscaling in turbulence

We give an overview of the progress that has been made in recent years in understanding dynamic multiscaling in homogeneous, isotropic turbulence and related problems. We emphasise the similarity of this problem with the dynamic scaling of time-dependent correlation functions in the vicinity of a critical point in, e.g., a spin system. The universality of dynamic-multiscaling exponents in fluid turbulence is explored by detailed simulations of the GOY shell model for fluid turbulence.