Search results for "Bioinformatic"

Special issue on “Oxidative stress and redox signaling in the gastrointestinal tract and related organs”

2013

2-(Mesitylmethylsulfanyl)pyridineN-oxide–18-crown-6 (2/1)

2008

In the title compound, 2C(15)H(17)NOS·C(12)H(24)O(6), the asymmetric unit consists of one N-oxide derivative and one-half of the 18-crown-6 ether, which lies on an inversion centre. In the crown ether, the O-C-C-O torsion angles indicate a gauche conformation of the ethyl-eneoxy units, while the C-O-C-C torsion angles indicate planarity of these segments. In the N-oxide unit, the dihedral angle between the pyridine and benzene rings is 85.88 (12)°. The crystal packing is stabilized by weak C-H⋯O hydrogen bonds and C-H⋯π inter-actions.

(S,S,S,S)-Nebivolol hydro-chloride hemihydrate.

2012

The asymmetric unit of the title hydrated salt, C22H26F2NO4+·Cl−·0.5H2O, consists of an (S,S,S,S)-nebivolol {nebivol = bis[2-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)-2-hydroxyethyl]ammonium} cation, a chloride anion and a half-occupancy water molecule. The dihedral angle between the mean planes of the benzene rings is 50.34 (12)°. The pyran rings adopt half-chair conformations. The crystal packing features O—H...O hydrogen bonds and weak N—H...Cl, O—H...Cl, and O—H...Cl interactions, producing layers along (010).

5-Amino-1-phenyl-3-trifluoromethyl-1H-pyrazole-4-carboxylic acid

2009

In the title compound, C11H8F3N3O2, there are two molecules in the asymmetric unit wherein the phenyl rings make dihedral angles of 65.3 (2) and 85.6 (2)° with the pyrazole rings. In the crystal, pairs of molecules are held together by O—H...O hydrogen bonds between the carboxyl groups, forming a centrosymmetric dimer with an R22(8) motif. Intramolecular N—H...O interactions are also present.

N-[(1S,2S)-2-Amino-1,2-diphenyl­eth­yl]-4-methyl­benzene­sulfonamide [(S,S)-TsDPEN]

2010

The crystal structure of the title compound, C21H22N2O2S, shows a network of N—H...N and N—H...O hydrogen bonds. The tolyl and 1-phenyl rings are almost mutually coplanar [7.89 (9)°], while the 2-phenyl ring makes a dihedral angle of 50.8 (1) ° with the 1-phenyl ring. An intramolecular N—H...N hydrogen bond stabilizes the molecular conformation.

4-[4-(4-Fluoro-phen-yl)-2-methyl-5-oxo-2,5-dihydro-isoxazol-3-yl]-1-methyl-pyridinium iodide-4-[3-(4-fluoro-phen-yl)-2-methyl-5-oxo-2,5-dihydro-isoxa…

2007

The crystal structure of the title compound, C(16)H(16)FN(2)O(2) (+)·I(-), was determined as part of a study of the biological activity of isoxazolone derivatives as p38 mitogen-activated protein kinase (MAPK) inhibitors. The X-ray crystal structure of 4-[4-(4-fluoro-phenyl)-2-methyl-5-oxo-2,5-dihydro-isoxazol-3-yl]-1-methyl-pyridinium iodide showed the presence of the regioisomer 4-[3-(4-fluoro-phenyl)-2-methyl-5-oxo-2,5-dihydro-isoxazol-4-yl]-1-methyl-pyridinium iodide. The synthesis of the former compound was achieved by reacting 4-(4-fluoro-phenyl)-3-(4-pyridyl)isoxazol-5(2H)-one after treatment with Et(3)N in dimethyl-formamide, with iodo-methane. The unexpected formation of the regioi…

Molecular hydrogen (H 2 ) as a potential treatment for acute and chronic fatigue

2020

Many diseases as well as acute conditions can lead to fatigue, which can be either temporary or chronic in nature. Acute fatigue develops frequently after physical exercise or after alcohol hangover, whereas microbial infections such as influenza or COVID-19 and chronic diseases like Parkinson's disease or multiple sclerosis are often associated with chronic fatigue. Oxidative stress and a resulting disturbance of mitochondrial function are likely to be common denominators for many forms of fatigue, and antioxidant treatments have been shown to be effective in alleviating the symptoms of fatigue. In this study, we review the role of reactive oxygen and nitrogen species in fatigue and the an…

2021

Cardiovascular diseases (CVDs) rank the leading cause of morbidity and mortality globally. Obesity and its related metabolic syndrome are well-established risk factors for CVDs. Therefore, understanding the pathophysiological role of adipose tissues is of great importance in maintaining cardiovascular health. Oxidative stress, characterized by excessive formation of reactive oxygen species, is a common cellular stress shared by obesity and CVDs. While plenty of literatures have illustrated the vascular oxidative stress, very few have discussed the impact of oxidative stress in adipose tissues. Adipose tissues can communicate with vascular systems, in an endocrine and paracrine manner, throu…

Classification of Complex Molecules

2009

Algorithms for classification and taxonomy based on criteria, e.g., information entropy and its production are proposed. In molecular classification, the feasibility of replacing a given molecule (e.g, anaesthetic) by similar ones in the composition of a complex drug is studied. Some local anaesthetics currently in use are classified using characteristic chemical properties of different portions of their molecules. In taxonomy, the detailed comparison of the sequences (primary structures) of biomolecules, proteins or nucleic acids, allows the reconstruction of a molecular phylogenetic tree for some species, e.g. the 1918 influenza virus. The method is applied to the classifications of: (1) …

Amino Acid derivatives as new zinc binding groups for the design of selective matrix metalloproteinase inhibitors.

2012

A number of matrix metalloproteinases (MMPs) are important medicinal targets for conditions ranging from rheumatoid arthritis to cardiomyopathy, periodontal disease, liver cirrhosis, multiple sclerosis, and cancer invasion and metastasis, where they showed to have a dual role, inhibiting or promoting important processes involved in the pathology. MMPs contain a zinc (II) ion in the protein active site. Small-molecule inhibitors of these metalloproteins are designed to bind directly to the active site metal ions. In an effort to devise new approaches to selective inhibitors, in this paper, we describe the synthesis and preliminary biological evaluation of amino acid derivatives as new zinc b…