Tuning the resonance-assisted hydrogen bond (RAHB) of malonaldehyde using π-conjugated substituents and presentation of its energy decomposition.

Position of substituents (R = H and R, R = H, F, CH) on malonaldehyde has been changed to amplify its intramolecular hydrogen bonding (IHB) interaction. Results show that π-conjugated substituents at R position cause increase of IHB energies of the substituted malonaldehydes. Then, amplification of the IHB interaction in malonaldehyde with CH group at R position was verified.

The role of folic acid in inducing of apoptosis by zinc(II) complex in ovary and cervix cancer cells.

Herein, the synthesis, structure, binding affinity, cytotoxicity, and apoptotic properties of the new Zn(II) complex composed of folic acid and bipyridine ligands are reported. Because folic acid has the ability to target cancer cells directly, so it can play a role in targeted drug delivery of the complex and be useful to distinguish normal cells from cancerous. After characterization of Zinc complex utilizing FTIR, EA, and NMR, the results of MTT assay were shown that viability levels of two FR-positive cell lines (HeLa and Ovcar-3) are dependent on time and concentration of [Zn(bpy)FA], whereas, did not show a significant effect on FR-negative cell lines (A549).

Assessment of O-H⋯O and O-H⋯S intramolecular hydrogen bond energies in some substituted pyrimidines using quantum chemistry methods.

Resonance-assisted hydrogen bond (RAHB) theory was studied in some substituted pyrimidines in which encompass O-H⋯Y unit (Y= O and S). Alteration of substituents (R , R, R = H, CH, CF) on pyrimidine ring changes properties of electron charge density at this ring and influences indirectly on strength of intramolecular hydrogen bond (IHB) interactions in the mentioned structures. Then, IHB energies were estimated using cis-trans method (CTM), related rotamers method (RRM), Espinosa' method (EM), and a viewpoint based on properties of electron charge densities at ring critical point (RCP) of RAHB ring.

Biochemical effects of deferasirox and deferasirox-loaded nanomicellesin iron-intoxicated rats.

Deferasirox (DFX) was formulated into oil-in-water microemulsions in the presence of pluronicto improve its oral bioavailability. The size of the DFX-loadedmicroemulsions system measured by dynamic light scattering (DLS) was about 9 nm. The anti-proliferative and anti-lipid peroxidation effects of DFX and DFX-loaded microemulsions were assessed on Human umbilical vein endothelial (HUVEC) cells.

New porphyrins: synthesis, characterization, and computational studies.

New trans-AB-porphyrins substituted at phenyl positions were synthesized from 4-methylphthalic acid as a starting material through sequential multistep reactions. These macrocycles were characterized by H NMR, C NMR, F NMR, H-H COSY NMR, and MALDI-TOF mass spectrometry. Computational studies were performed on the porphyrins to investigate various factors such as structural features, electronic energy, energy gaps, and aromaticity.

1,3,4-Thiadiazol derivative functionalized-FeO@SiO nanocomposites as a fluorescent probe for detection of Hg in water samples.

5-Amino-1,3,4-thiadiazole-2-thiol was used to synthesize a novel fluorescent functionalizing group on a FeO@SiO magnetic nanocomposite surface for detection of heavy metal ions in water samples. The prepared probe was characterized by using X-ray diffraction, transmission electron microscopy, Fourier transform infrared spectroscopy, and a vibrating sample magnetometer. Among various tested ions, the new nanocomposite responded to Hg ions with an intense fluorescence "turn-off".

Multicomponent Solvent-Free Synthesis, Antibacterial Evaluation and QSAR Study of 2-(Bis(benzylthio)methylene) malononitriles.

Multicomponent reaction of malononitrile, carbon disulphide and various benzyl halides was developed as an efficient strategy for the synthesis of 2-(bis(benzylthio)methylene)malononitrile derivatives via two different procedures: (a) in the presence of K2CO3 as a base in acetonitrile and (b) under solvent-free conditions in the presence of triethylamine. Higher yields with shorter reaction times were obtained from the latter procedure. Inhibitory activity of all derivatives was evaluated against 22 pathogenic bacteria including both Gram-negative and Gram-positive strains.

Caffeine as base analogue of adenine or guanine: a theoretical study.

The results of quantum mechanical calculations, including binding energies and results of the population analysis show that the GC and AT base pair complexes are more stable than the CAF-X ones (where CAF is caffeine and X=adenine (A), thymine (T), cytosine (C) and guanine (G)). Structural similarity between the CAF molecule and purine bases (G and A) provides the possibility of incorporation of the CAF molecule into the DNA macromolecule. By comparing the CAF-A and CAF-T complexes with the AT base pair, and the CAF-G and CAF-C complexes with the GC base pair, it was found that the formation of the CAF-T complex is more probable than the other complexes.