Vasorelaxant and tracheorelaxant effects of Bocconia arborea and their isolated benzophenanthridine alkaloids.

Bocconia arborea S. Watson (Papaveraceae) is an abundant medicinal plant in the North of Morelos State, Mexico, which is used for the treatment of several diseases. The aim of current investigation was to isolate the compounds responsible of the relaxant effect shown by the active extracts.

Boron-π interactions in two 3-(dihydroxyboryl)anilinium salts analyzed by crystallographic studies and supported by the noncovalent interactions (NCI) index theoretical approach.

In the title compounds, 3-(dihydroxyboryl)anilinium bisulfate monohydrate, CHBNO·HSO·HO (I), and 3-(dihydroxyboryl)anilinium methyl sulfate, CHBNO·CHSO (II), the almost planar boronic acid molecules are linked by pairs of O-H...

Identification of a Family of Glycoside Derivatives Biologically Active against and Other MDR Bacteria Using a QSPR Model.

As the rate of discovery of new antibacterial compounds for multidrug-resistant bacteria is declining, there is an urge for the search for molecules that could revert this tendency. has emerged as a highly virulent Gram-negative bacterium that has acquired multiple resistance mechanisms against antibiotics and is considered of critical priority. In this work, we developed a quantitative structure-property relationship (QSPR) model with 592 compounds for the identification of structural parameters related to their property as antibacterial agents against .

Synthesis and crystallographic studies of two new 1,3,5-triazines.

The synthesis and characterization of two new 1,3,5-triazines containing 2-(aminomethyl)-1H-benzimidazole hydrochloride as a substituent are reported, namely, 2-{[(4,6-dichloro-1,3,5-triazin-2-yl)amino]methyl}-1H-benzimidazol-3-ium chloride, CHClN·Cl (1), and bis(2,2'-{[(6-chloro-1,3,5-triazine-2,4-diyl)bis(azanediyl)]bis(methylene)}bis(1H-benzimidazol-3-ium)) tetrachloride heptahydrate, 2CHClN·4Cl·7HO (2). Both salts were characterized using single-crystal X-ray diffraction analysis and IR spectroscopy. Moreover, the NMR (H and C) spectra of 1 were obtained.

Interaction of aromatic compounds and anions with naphthylimide-dansylamide fluorescent dyad: Experimental evidence of aryl C-H…π and aryl C-H…anion contacts and DFT calculations.

In this work the interaction of halide anions and simple aromatic compounds with a bichromophoric fluorescent dyad derived from 1,8-naphthalimide (NAPIM) and 5-(dimethylamino)naphthalene-1-sulfonyl (DANS) was studied using electronic spectroscopy, H, and F NMR spectroscopy and quantum chemistry modeling (b3lyp/def2-TZVP). The NAPIM-DANS dyad interacts with electron-rich guests with binding constants in the range of 6×10 to 8×10M in CHCl. The formed complexes are stabilized through aryl C-H … anion and aryl C-H … π interactions.

Design, synthesis, in vitro, in vivo and in silico pharmacological characterization of antidiabetic N-Boc-l-tyrosine-based compounds.

In this study, we synthesized five N-Boc-L-tyrosine-based analogues to glitazars. The in vitro effects of compounds 1-5 on protein tyrosine phosphatase 1B (PTP-1B), peroxisome proliferator-activated receptor alpha and gamma (PPARα/γ), glucose transporter type-4 (GLUT-4) and fatty acid transport protein-1 (FATP-1) activation are reported in this paper. Compounds 1 and 3 were the most active in the in vitro PTP-1B inhibition assay, showing ICs of approximately 44 μM.

Design, Synthesis and Biological Evaluation of 2-(2-Amino-5(6)-nitro-1H-benzimidazol-1-yl)-N-arylacetamides as Antiprotozoal Agents.

Parasitic diseases are a public health problem affecting millions of people worldwide. One of the scaffolds used in several drugs for the treatment of parasitic diseases is the benzimidazole moiety, a heterocyclic aromatic compound. This compound is a crucial pharmacophore group and is considered a privileged structure in medicinal chemistry.

Crystal structure of ,'-bis[2-((benzyl){[5-(di-methyl-amino)naph-tha-len-1-yl]sulfonyl}amino)ethyl]naphthalene-1,8:4,5-tetracarboximide 1,2-di-chloro-benzene tris-olvate.

The asymmetric unit of the title compound, CHNOS·3CHCl, contains two half-mol-ecules of the parent, and , which both have crystallographic inversion symmetry, together with three 2,3-di-chloro-benzene mol-ecules of solvation. Mol-ecules and are conformationally similar, with dihedral angles between the central naphthalenedi-imide ring and the peripheral naphthalene and benzyl rings of 2.43 (7), 81.

Synthesis, Screening and in silico Simulations of Anti-Parasitic Propamidine/Benzimidazole Derivatives.

Background: We designed hybrid molecules between propamidine and benzimidazole in order to retain the antiprotozoal action, but decreasing the toxic effect of the molecule.

Objective: Design and prepare 12 hybrids for testing their antiparasitic effect over three protozoa: Giardia intestinalis, Trichomonas vaginalis and Leishmania mexicana, as well as conduct several in silico simulations such as toxicological profile, molecular docking and molecular dynamics in order to understand their potential mode of action.

Methods: Hybrids 1-3, 6-9 and 12 were obtained using a chemical pathway previously reported.

Crystal structure of (±)-[trans-cyclo-hexane-1,2-diylbis(aza-nedi-yl)]di-phospho-nium dibromide dichloro-methane disolvate.

The cation of the title solvated salt, C42H42N2P2 (2+)·2Br(-)·2CH2Cl2, lies on a crystallographic twofold rotation axis. The 1,2-di-amino-cyclo-hexane fragment has a chair conformation with two N atoms in a transoid conformation [N-C-C-N = 163.4 (2)°].

Crystal structure of 2,5-bis-(di-phenyl-phosphan-yl)furan.

In the title compound, C28H22OP2, each of the P atoms has an almost perfect pyramidal geometry, with C-P-C angles varying from 100.63 (10) to 102.65 (9)°.

Crystal structure of 4-methyl-7-prop-oxy-2H-chromen-2-one.

The asymmetric unit of the title compound, C13H14O3, contains two independent mol-ecules, A and B, that are inter-connected through an offset π-π inter-action [inter-centroid separation = 3.6087 (4) Å]. The fused benzene and pyran-2-one rings in each mol-ecule are essentially coplanar, having dihedral angles of 1.

Synthesis of 2-{2-[(α/β-naphthalen-1-ylsulfonyl)amino]-1,3-thiazol-4-yl} acetamides with 11β-hydroxysteroid dehydrogenase inhibition and in combo antidiabetic activities.

Compounds 1-10 were designed using a bioisosteric approach and were prepared using a short synthetic route. The in vitro inhibitory activity of the compounds against 11β-hydroxysteroid dehydrogenase type 1 (11β-HSD1) was evaluated. Compounds 5 (α-series) and 10 (β-series) had a moderate inhibitory enzyme activity (55.

Discovery, synthesis and in combo studies of a tetrazole analogue of clofibric acid as a potent hypoglycemic agent.

A tetrazole isosteric analogue of clofibric acid (1) was prepared using a short synthetic route and was characterized by elemental analysis, NMR ((1)H, (13)C) spectroscopy, and single-crystal X-ray diffraction. The in vitro inhibitory activity of 1 against 11β-hydroxysteroid dehydrogenase type 1 (11β-HSD1) was evaluated, showing a moderate inhibitory enzyme activity (51.17% of inhibition at 10 μM), being more active than clofibrate and clofibric acid.

2-(4-Acetamido-phen-oxy)-2-methyl-propanoic acid.

In the title compound, C12H15NO4, the dihedral angle between the acetamide group and the ring is 29.6 (2)(su?)°. In the crystal mol-ecules are linked through N-H⋯O and O-H⋯O hydrogen bonds, thereby forming corrugated sheets propagating in the ac plane.

(Furfuryl-amino)-triphenyl-phospho-nium bromide.

In the title salt, C23H21NOP(+)·Br(-), the dihedral angles between the phenyl rings are 70.41 (18), 73.6 (2) and 80.

(E)-2-{[2-(2-Hy-droxy-ethyl-amino)-ethyl-imino]-meth-yl}phenol.

The asymmetric unit of the title compound, C(11)H(16)N(2)O(2), contains two independent conformational isomers which show intra-molecular aromatic-imine O-H⋯N hydrogen bonds. In the crystal, neighboring mol-ecules are linked through inter-molecular aliphatic-aliphatic O-H⋯N, aliphatic-aromatic N-H⋯O and C-H⋯O inter-actions into hydrogen-bonded layers parallel to the ab plane.

Benzene-1,4-diboronic acid-4,4'-bipyridine-water (1/2/2).

In the presence of water, benzene-1,4-diboronic acid (1,4-bdba) and 4,4'-bipyridine (4,4'-bpy) form a cocrystal of composition (1,4-bdba)(4,4'-bpy)(2)(H(2)O)(2), in which the molecular components are organized in two, so far unknown, cyclophane-type hydrogen-bonding patterns. The asymmetric unit of the title compound, C(6)H(8)B(2)O(4).2C(10)H(8)N(2).

Do spiroarsoranes exhibit polytopal equilibrium in solution?

The spiroarsoranes 5-phenyl-1,6-dioxa-4,9-diaza-5lambda(5)-arsaspiro[4.4]nonane (6), (3R,8R)-3,8-dimethyl-5-phenyl-1,6-dioxa-4,9-diaza-5lambda(5)-arsaspiro[4.4]nonane (7), (2S,7S)-2,7-dimethyl-5-phenyl-1,6-dioxa-4,9-diaza-5lambda(5)-arsaspiro[4.

Ethyl 2-{(2Z)-2-[(1-naphthyl-sulfon-yl)imino]-2,3-dihydro-1,3-thia-zol-4-yl}acetate monohydrate.

The title compound, C(17)H(16)N(2)O(4)S(2)·H(2)O, is of inter-est with respect to its anti-diabetic and anti-obesity activity. In the crystal, the packing is stabilized by three cooperative inter-actions: offset π-π inter-actions [centroid-centroid distance = 3.604 (2) Å], as well as C-H⋯O and O-H⋯O hydrogen bonds.

{2-Hydr-oxy-6-[(2-oxidophen-yl)imino-methyl-κN,O]phenolato-κO}phenyl-boron.

The [4.3.0]heterobicyclic title structure, C(19)H(14)BNO(3), is composed of a five-membered OBNC(2) ring and a six-membered OBNC(3) ring, each of which has an approximate envelope conformation.

3-Amino-phenyl-boronic acid monohydrate.

In the title compound, C(6)H(8)BNO(2)·H(2)O, the almost planar boronic acid mol-ecules (r.m.s.