Experimental and theoretical analyses and investigation of intermolecular interactions and antibacterial activity of a novel proton transfer compound:8-hydroxyquinolinium oxalate monohydrate.

A novel proton transfer compound, 8-hydroxyquinolinium oxalate monohydrate was synthesised by solid state grinding of 8-hydroxyquinoline and oxalic acid. The resulting compound is characterised by single crystal X-ray diffraction (SXRD), FT-IR, UV-Visible, TG/DTG, DTA and DSC analyses. The compound crystallizes in monoclinic crystal system with space group P21/n. The carboxylate oxygen O2 which acts as a tetrafurcated acceptor of four hydrogen bonds is the main feature of the crystal structure. The molecules are linked together by O-H⋯O, N-H⋯O and C-H⋯O hydrogen bonds. Carbonyl-carbonyl interactions play a crucial role in stabilising the crystal packing. Hirshfeld surface analysis and the associated finger print plots facilitates the comparison of intermolecular interactions. The nature of charge density distribution and topological parameters of the proton transfer region N1-H1A⋯O2 hydrogen bond reveals that the bond has considerable covalent character. Natural Bond Orbital (NBO) has been extended to analyse the nature and strength of intermolecular interactions. Topology analysis using ELF and LOL reveals electron localisation and depletion regions. ADMET analysis reveals that the compound satisfies Lipinski's rule of five and drug likeness. Antibacterial activity was screened against 3 g positive - Bacillus subtilis, Enterococcus faecalis, Staphylococcus aureus and 2 g negative strains- Klebsiella pneumonia and Salmonella typhi by employing disc diffusion method.

Crystal structure of 2-[(2E)-2-methyl-3-phenyl-prop-2-en-1-yl-idene]-N-phenyl-hydrazinecarboxamide.

The title compound, C17H17N3O, crystallizes with two independent mol-ecules in the asymmetric unit. The semicarbazone moieties of these independent mol-ecules (I and II) are essentially planar [maximum deviation of 0.042 (1) Šin mol-ecule I and 0.041 (1) Šin mol-ecule II], with the terminal phenyl rings twisted away from the mean plane of the semicarbazone moiety, making dihedral angles of 60.26 (8) and 28.76 (9)° in mol-ecule I and 31.07 (9) and 35.45 (8)° in mol-ecule II. The mol-ecules both exhibit an E configuration with respect to the C=C and azomethine C=N bonds. In the crystal, two classical N-H⋯O hydrogen-bonding inter-actions are present between the two mol-ecules, forming a centrosymmetric dimer, while a weak C-H⋯O non-classical hydrogen-bonding inter-action, with a donor-acceptor distance of 3.476 (2) Å, inter-connects two neighbouring centrosymmetric dimers to form a cage-like structure. These cage structures are inter-connected by weak C-H⋯π inter-actions with an H⋯π distance of 2.790 Å, forming supra-molecular chains along the c-axis direction.

MRI findings in deep infiltrating endometriosis: A pictorial essay.

Endometriosis is an important gynaecological disorder which can impact significantly on an individual's quality of life and has major implications on fertility. Deep infiltrating endometriosis is a severe form of endometriosis which can cause obliteration of anatomic compartments. Laparoscopy remains the gold standard for diagnosis of endometriosis, although is an invasive procedure that has the potential to be hindered by obliterative disease. Ultrasound is often employed as the first-line imaging modality when endometriosis is suspected, however, MRI is more accurate in assessment of complex disease. Pre-operative MRI is highly specific in the diagnosis of endometriosis and characterization of disease extent, and plays a key role in guiding surgical management. MRI findings in deep infiltrating endometriosis are described.

Removal of ocular artifacts from EEG using adaptive thresholding of wavelet coefficients.

Electroencephalogram (EEG) gives researchers a non-invasive way to record cerebral activity. It is a valuable tool that helps clinicians to diagnose various neurological disorders and brain diseases. Blinking or moving the eyes produces large electrical potential around the eyes known as electrooculogram. It is a non-cortical activity which spreads across the scalp and contaminates the EEG recordings. These contaminating potentials are called ocular artifacts (OAs). Rejecting contaminated trials causes substantial data loss, and restricting eye movements/blinks limits the possible experimental designs and may affect the cognitive processes under investigation. In this paper, a nonlinear time-scale adaptive denoising system based on a wavelet shrinkage scheme has been used for removing OAs from EEG. The time-scale adaptive algorithm is based on Stein's unbiased risk estimate (SURE) and a soft-like thresholding function which searches for optimal thresholds using a gradient based adaptive algorithm is used. Denoising EEG with the proposed algorithm yields better results in terms of ocular artifact reduction and retention of background EEG activity compared to non-adaptive thresholding methods and the JADE algorithm.