Search results for "Bioinformatics"
showing 10 items of 1632 documents
Flow cytometry analyses and bioinformatics: interest in new softwares to optimize novel technologies and to favor the emergence of innovative concept…
2007
Sex differences in epigenetics mechanisms of cardiovascular disease
2021
Abstract The role of sex in cardiovascular physiology has been extensively studied and has a great impact on the pathophysiology of cardiovascular diseases (CVD). In the last years, epigenetic regulation of gene expression has been established as a new mechanism for the correct cardiovascular homeostasis, involving both sex chromosomes and sex hormones. A number of epigenetic modifiers are encoded on sex chromosomes, which can induce sex differences in somatic gene expression independently of hormonal differences. Otherwise, sex hormones are transcriptional regulators in their own right by acting as ligands for nuclear hormone receptors and therefore providing the phenotype of sex-associate…
The intestinal 3M (microbiota, metabolism, metabolome) zeitgeist – from fundamentals to future challenges
2021
The role of the intestine in human health and disease has historically been neglected and was mostly attributed to digestive and absorptive functions. In the past two decades, however, discoveries related to human nutrition and intestinal host-microbe reciprocal interaction have established the essential role of intestinal health in the pathogenesis of chronic diseases and the overall wellbeing. That transfer of gut microbiota could be a means of disease phenotype transfer has revolutionized our understanding of chronic disease pathogenesis. This narrative review highlights the major concepts related to intestinal microbiota, metabolism, and metabolome (3M) that have facilitated our fundame…
LC-MS untargeted metabolomic analysis of drug-induced hepatotoxicity in HepG2 cells
2015
Hepatotoxicity is the number one cause for agencies not approving and withdrawing drugs for the market. Drug-induced human hepatotoxicity frequently goes undetected in preclinical safety evaluations using animal models. Human-derived in vitro models represent a common alternative to in vivo tests to detect toxic effects during preclinical testing. Most current in vitro toxicity assays rely on the measurement of nonspecific or low sensitive endpoints, which result in poor concordance with human liver toxicity. Therefore, making more accurate predictions of the potential hepatotoxicity of new drugs remains a challenge. Metabolomics, whose aim is to globally assess all the metabolites present …
7-[(3-Chloro-6-methyl-6,11-dihydrodibenzo[c,f][1,2]thiazepin-11-yl)amino]heptanoic acidS,S-dioxide hydrochloride
2012
In the title compound, C(21)H(26)ClN(2)O(4)S(.)Cl, also known as tianeptine hydro-chloride, the seven-membered ring adopts a boat conformation. The dihedral angle between the mean planes of the benzene rings is 44.44 (7)°. There is an intra-molecular hydrogen bond formed via S= O⋯H-N. In the crystal, mol-ecules are connected via pairs of N-H.·O, N-H⋯Cl and O-H⋯Cl hydrogen bonds, forming inversion dimers, which are consolidated by C-H⋯O inter-actions. The dimers are linked by C-H⋯O and C-H⋯Cl inter-actions, forming a two-dimensional network lying parallel to (011).
Ethyl 5-amino-3-(pyridin-4-yl)-1-(2,4,6-trichlorophenyl)-1H-pyrazole-4-carboxylate dimethyl sulfoxide hemisolvate
2012
The asymmetric unit of the title compound, C17H13Cl3N4O2·0.5C2H6OS, contains two almost identical molecules and one dimethyl sulfoxide (DMSO-d6) solvent molecule. The pyrazole ring forms dihedral angles of 54.6 (4) and 80.0 (4)° in one molecule, and dihedral angles of 54.2 (4) and 81.2 (4)° in the other molecule, with the directly attached pyridine and trichlorophenyl rings, respectively. The dihedral angles of the pyridine and trichlorophenyl rings are 51.2 (4) and 52.0 (4)°, respectively. The crystal packing is characterized by intra- and intermolecular hydrogen bonds. The crystal is a nonmeroh…
(Z)-Amino(2-methyl-3-oxoisoindolin-1-ylidene)acetonitrile
2009
The asymmetric unit of the title compound, C11H9N3O, contains two independent and nearly identical molecules (A and B). Molecule A can be transformed to B using a rotation of approximately 85° around the [111] direction. Each A molecule is connected to three B molecules via N—H...N and N—H...O hydrogen bonds and vice versa. Centrosymmetrically related molecules of the same residue form π–π interactions with centroid–centroid distances of 4.326 (1) and 3.826 (1) Å for the benzene rings of molecules A and B, respectively.
4-Nitro-phenyl 2-bromo-2-methyl-propano-ate.
2011
In the title compound, C(10)H(10)BrNO(4), the planes of the carboxyl-ate and nitro groups are rotated by 60.53 (13) and 6.4 (3)°, respectively, to the benzene ring. In the crystal, inter-molecular C-H⋯O hydrogen bonds link the mol-ecules into zigzag chains parallel to the c axis.
A second monoclinic polymorph of 2-(3,5-dimethyl-1H-pyrazol-1-yl)-2-hy-droxy-imino-N'-[1-(pyridin-2-yl)ethyl-idene]acetohydrazide.
2013
The title compound, C14H16N6O2, is a second monoclinic polymorph of 2-[1-(3,5-dimethyl)pyrazolyl]-2-hydroxyimino-N′-[1-(2-pyridyl)ethylidene] acetohydrazide, with two crystallographically independent molecules per asymmetric unit. The non-planar molecules are chemically equal having similar geometric parameters. The previously reported polymorph [Plutenko et al. (2012 ▶). Acta Cryst. E68, o3281] was described in space group Cc (Z = 4). The oxime group and the O atom of the amide group are anti with respect to the C—C bond. In the crystal, molecules are connected by N—H⋯N hydrogen bonds into zigzag chains extending along the b axis.
4-[2-(4-Fluorophenyl)furan-3-yl]pyridine
2009
In the crystal structure of the title compound, C(15)H(10)FNO, the furan ring makes dihedral angles of 40.04 (11) and 25.71 (11)° with the pyridine and 4-fluoro-phenyl rings, respectively. The pyridine ring makes a dihedral angle of 49.51 (10)° with the 4-fluoro-phenyl ring. Non-conventional C-H⋯F and C-H⋯N hydrogen bonds are effective in the stabilization of the crystal structure.