Crystal structure and Hirshfeld surface analyses, crystal voids, inter-molecular inter-action energies and energy frameworks of 3-benzyl-1-(3-bromoprop-yl)-5,5-di-phenyl-imidazolidine-2,4-dione.

The title mol-ecule, CHBrNO, adopts a cup shaped conformation with the distinctly ruffled imidazolidine ring as the base. In the crystal, weak C-H⋯O hydrogen bonds and C-H⋯π(ring) inter-actions form helical chains of mol-ecules extending along the -axis direction that are linked by additional weak C-H⋯π(ring) inter-actions across inversion centres. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (51.

Crystal structure determination and analyses of Hirshfeld surface, crystal voids, inter-molecular inter-action energies and energy frameworks of 1-benzyl-4-(methyl-sulfan-yl)-3a,7a-di-hydro-1-pyrazolo-[3,4-]pyrimidine.

The pyrazolo-pyrimidine moiety in the title mol-ecule, CHNS, is planar with the methyl-sulfanyl substituent lying essentially in the same plane. The benzyl group is rotated well out of this plane by 73.64 (6)°, giving the mol-ecule an approximate shape.

Crystal structure, Hirshfeld surface analysis, calculations of inter-molecular inter-action energies and energy frameworks and the DFT-optimized mol-ecular structure of 1-[(1-butyl-1-1,2,3-triazol-4-yl)meth-yl]-3-(prop-1-en-2-yl)-1-benzimidazol-2-one.

The benzimidazole entity of the title mol-ecule, CHNO, is almost planar (r.m.s.

Crystal structure, Hirshfeld surface analysis, calculations of crystal voids, inter-action energy and energy frameworks as well as density functional theory (DFT) calculations of 3-[2-(morpholin-4-yl)eth-yl]-5,5-di-phenyl-imidazolidine-2,4-dione.

In the title mol-ecule, CHNO, the imidazolidine ring slightly deviates from planarity and the morpholine ring exhibits the chair conformation. In the crystal, N-H⋯O and C-H⋯O hydrogen bonds form helical chains of mol-ecules extending parallel to the axis that are connected by C-H⋯π(ring) inter-actions. A Hirshfeld surface analysis reveals that the most important contributions for the crystal packing are from H⋯H (55.

Crystal structure and Hirshfeld surface analysis of ()--{chloro-[(4-ferrocenylphen-yl)imino]-meth-yl}-4-ferrocenylaniline ,-di-methyl-formamide monosolvate.

The title mol-ecule, [Fe(CH)(CHClN)]·CHNO, is twisted end to end and the central N/C/N unit is disordered. In the crystal, several C-H⋯π(ring) inter-actions lead to the formation of layers, which are connected by further C-H⋯π(ring) inter-actions. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (60.

Crystal structure, Hirshfeld surface analysis, inter-molecular inter-action energies, energy frameworks and DFT calculations of 4-amino-1-(prop-2-yn-1-yl)pyrimidin-2(1)-one.

In the title mol-ecule, CHNO, the pyrimidine ring is essentially planar, with the propynyl group rotated out of this plane by 15.31 (4)°. In the crystal, a tri-periodic network is formed by N-H⋯O, N-H⋯N and C-H⋯O hydrogen-bonding and slipped π-π stacking inter-actions, leading to narrow channels extending parallel to the axis.

Synthesis, crystal structure and Hirshfeld surface analysis of 1-(12-bromo-dodec-yl)indoline-2,3-dione.

In the title compound, CHBrNO, the indoline portion is almost planar and the 12-bromo-dodecyl chain adopts an all- conformation apart from the terminal C-C-C-Br fragment. A micellar-like structure is generated in the crystal by C-H⋯O hydrogen bonds and π-stacking inter-actions between indolinedione head groups and inter-calation of the 12-bromo-dodecyl tails. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (58.

Crystal structure, Hirshfeld surface and crystal void analysis, inter-molecular inter-action energies, DFT calculations and energy frameworks of 2-benzo[][1,4]thia-zin-3(4)-one 1,1-dioxide.

In the title mol-ecule, CHNOS, the nitro-gen atom has a planar environment, and the thia-zine ring exhibits a screw-boat conformation. In the crystal, corrugated layers of mol-ecules parallel to the plane are formed by N-H⋯O and C-H⋯O hydrogen bonds together with C-H⋯π(ring) and S=O⋯π(ring) inter-actions. The layers are connected by additional C-H⋯O hydrogen bonds and π-stacking inter-actions.

Crystal structure, Hirshfeld surface analysis, inter-action energy and energy framework calculations, as well as density functional theory (DFT) com-putation, of methyl 2-oxo-1-(prop-2-yn-yl)-1,2-di-hydro-quinoline-4-carboxyl-ate.

In the title mol-ecule, CHNO, the di-hydro-quinoline core deviates slightly from planarity, indicated by the dihedral angle of 1.07 (3)° between the two six-membered rings. In the crystal, layers of mol-ecules almost parallel to the plane are formed by C-H⋯O hydro-gen bonds.

Crystal structure, Hirshfeld surface analysis and inter-action energy and DFT studies of ()-10-propargyl-pyrrolo-[2,1-][1,4]benzodiazepine-5,11-dione.

The title compound, CHNO, consists of pyrrole and benzodiazepine units linked to a propargyl moiety, where the pyrrole and diazepine rings adopt half-chair and boat conformations, respectively. The absolute configuration was assigned on the the basis of l-proline, which was used in the synthesis of benzodiazepine. In the crystal, weak C-H⋯O and C-H⋯O (Bnz = benzene, Diazp = diazepine and Proprg = proparg-yl) hydrogen bonds link the mol-ecules into two-dimensional networks parallel to the plane, enclosing (28) ring motifs, with the networks forming oblique stacks along the -axis direction.

Crystal structure, Hirshfeld surface analysis and DFT studies of 5-bromo-1-{2-[2-(2-chloro-eth-oxy)eth-oxy]eth-yl}indoline-2,3-dione.

The title compound, CHBrClNO, consists of a 5-bromo-indoline-2,3-dione unit linked to a 1-{2-[2-(2-chloro-eth-oxy)eth-oxy]eth-yl} moiety. In the crystal, a series of C-H⋯O hydrogen bonds link the molecules to form a supramolecular three-dimensional structure, enclosing (8), (12), (18) and (22) ring motifs. π-π contacts between the five-membered dione rings may further stabilize the structure, with a centroid-centroid distance of 3.

Crystal structure, Hirshfeld surface analysis and inter-action energy and DFT studies of 5,5-diphenyl-1,3-bis-(prop-2-yn-1-yl)imidazolidine-2,4-dione.

The title compound, CHNO, consists of an imidazolidine unit linked to two phenyl rings and two prop-2-yn-1-yl moieties. The imidazolidine ring is oriented at dihedral angles of 79.10 (5) and 82.

Crystal structure and Hirshfeld surface analysis of 4-allyl-6-bromo-2-(4-chloro-phen-yl)-4-imidazo[4,5-]pyridine.

The title compound, CHBrClN, is built up from a planar imidazo[4,5-]pyridine unit linked to phenyl and allyl substituents. The allyl substituent is rotated significantly out of the imidazo[4,5-]pyridine plane, while the benzene ring is inclined by 3.84 (6)° to the ring system.

Impact of statistical models on the prediction of type 2 diabetes using non-targeted metabolomics profiling.

Objective: Characterizing specific metabolites in sub-clinical phases preceding the onset of type 2 diabetes to enable efficient preventive and personalized interventions.

Research Design And Methods: We developed predictive models of type 2 diabetes using two strategies. One strategy focused on the probability of incidence only and was based on logistic regression (MRS1); the other strategy accounted for the age at diagnosis of diabetes and was based on Cox regression (MRS2).

Crystal structure of 5-bromo-1-ethyl-indoline-2,3-dione.

The title compound, C10H8BrNO2, crystallizes with two independent molcules (A and B) in the asymmetric unit. In each mol-ecule, the indoline ring system is almost planar, with the largest deviation from the mean plane being 0.016 (2) Å in mol-ecule A and 0.

Coevolution Analysis of HIV-1 Envelope Glycoprotein Complex.

The HIV-1 Env spike is the main protein complex that facilitates HIV-1 entry into CD4+ host cells. HIV-1 entry is a multistep process that is not yet completely understood. This process involves several protein-protein interactions between HIV-1 Env and a variety of host cell receptors along with many conformational changes within the spike.

Tackling cancer control in the Gulf Cooperation Council Countries.

Cancer is a major health problem in both high income and middle-to-low income countries, and is the second leading cause of death in the world. Although more than a third of cancer could be prevented and another third could be cured if diagnosed early, it remains a huge challenge to health-care systems worldwide. Despite substantial improvements in health services some of the countries in the Gulf region, the burden of non-communicable diseases is a major threat, primarily due to the rapid socioeconomic shifts that have led to unfavourable changes in lifestyle such as increased tobacco use, decreased physical activity, and consumption of unhealthy food.

Targeting proapoptotic protein BAD inhibits survival and self-renewal of cancer stem cells.

Emerging evidence suggests that the resistance of cancer stem cells (CSC) to many conventional therapies is one of the major limiting factors of cancer therapy efficacy. Identification of mechanisms responsible for survival and self-renewal of CSC will help design new therapeutic strategies that target and eliminate both differentiated cancer cells and CSC. Here we demonstrated the potential role of proapoptotic protein BAD in the biology of CSC in melanoma, prostate and breast cancers.

1-Allyl-3-benzyl-1H-benzimidazol-2(3H)-one.

In the title compound, C17H16N2O, the fused benzimidazol-2(3H)-one system is essentially planar, the largest deviation from the mean plane being 0.006 (2) Å for the carbonyl C atom. Its mean plane is almost perpendicular to the benzyl plane and to the allyl group, making dihedral angles of 80.

3-Benzyl-1-{[3-(4-chloro-phen-yl)isoxazol-5-yl]meth-yl}-1H-benzimidazol-2(3H)-one.

In the title compound, C24H18ClN3O2, the benzimidazole plane is nearly perpendicular to the phenyl ring and to the isoxazole ring, making dihedral angles of 75.95 (7) and 73.04 (8)°, respectively, but the two residues point in opposite directions with respect to the benzimidazole plane.

6-Bromo-1,3-bis-[(1,3-dioxolan-2-yl)meth-yl]-1H-imidazo[4,5-b]pyridin-2(3H)-one.

In the title compound, C14H16BrN3O5, the N atoms adjacent to the carbonyl group in the five-membered ring are substituted by (1,3-dioxolan-2-yl)methyl groups. The fused ring system is essentially planar, with the largest deviation from the mean plane being 0.014 (2) Å for the C atom bearing the Br atom.

Exploiting human CD34+ stem cell-conditioned medium for tissue repair.

Despite the progress in our understanding of genes essential for stem cell regulation and development, little is known about the factors secreted by stem cells and their effect on tissue regeneration. In particular, the factors secreted by human CD34+ cells remain to be elucidated. We have approached this challenge by performing a cytokine/growth factor microarray analysis of secreted soluble factors in medium conditioned by adherent human CD34+ cells.

Novel RNA oligonucleotide improves liver function and inhibits liver carcinogenesis in vivo.

Unlabelled: Hepatocellular carcinoma (HCC) occurs predominantly in patients with liver cirrhosis. Here we show an innovative RNA-based targeted approach to enhance endogenous albumin production while reducing liver tumor burden. We designed short-activating RNAs (saRNA) to enhance expression of C/EBPα (CCAAT/enhancer-binding protein-α), a transcriptional regulator and activator of albumin gene expression.

3-Benzyl-6-bromo-1H-imidazo[4,5-b]pyridin-2(3H)-one.

The fused imidazole and pyridine rings in the title compound, C13H10BrN3O, are linked to a benzyl group. The fused ring system is essentially planar, the largest deviation from the mean plane being 0.006 (2) Å.