Synthesis of 14H-dibenzoxanthenes in green media using Sn(II)/nano silica as an efficient catalyst.

In this project, Sn(II)/nano silica has been prepared using a simple deposition of SnCl.2.HO on nano-silica.

Developing a variation of 3D-QSAR/MD method in drug design.

In continuation of the previous reports on a combination of 3D-quantitative structure-activity relationships (QSAR) with computational molecular dynamics (MD) studies, a new variation of 3D-QSAR/MD method has been employed for drug-design as an alternative or supplementary for the typical experimental methods. The presented method is more cost-effective and less time-consuming than the previous methods and avoids several restrictions of experimental methods, such as validity estimation, and predictability. For this purpose, seven inhibitors for bromodomain (BRD)-containing protein, as an important protein in the development of different types of cancer and responsible for oncogenic rearrangements, have been selected to study of their interactions by docking and MD simulations using molecular mechanics/generalized born surface area (MM/GBSA) method.

Catalyst-Free Synthesis of Benzofuran Derivatives from Cascade Reactions between Nitroepoxides and Salicylaldehydes.

Different benzofuran derivatives are synthesized via a catalyst-free reaction between nitroepoxides and salicylaldehydes. In the employed methodology, KCO and DMF have been used at 110 °C, and the reactions were completed after 12 h in 33-84% yields. The highest yields were obtained using 3-nitrosalicylaldehyde.

AMBER Force Field Parameters for Cobalt-Containing Biological Systems: A Systematic Derivation Study.

In the present work, the parameterization of a set of cobalt-containing systems has been performed to create a comprehensive library for bonding parameters of biological Co-containing systems. A standard process for the extraction and validation of parameters was employed, which could be used to create force field parameters for the other metal-containing systems. All protein data banks were searched to extract common chemical groups in bonding with cobalt, and finally, 16 structures were designed to represent the binding model of the chemical moieties with cobalt.

Antiproliferative activity of morpholine-based compounds on MCF-7 breast cancer, colon carcinoma C26, and normal fibroblast NIH-3T3 cell lines and study of their binding affinity to calf thymus-DNA and bovine serum albumin.

This report describes the results of a study on the antiproliferative activity of the morpholine-based ligand 1,3-bis(1-morpholinothiocarbonyl)benzene () and its nickel(II) complex () against human breast cancer cells (MCF-7), colon carcinoma cells (C26), and normal fibroblast NIH-3T3 cells. showed better cytotoxicity on both cancerous cells relative to normal cells with the highest selective index of 2.22 in MCF-7 cells.

Molecular dynamics study of biodegradation of azo dyes via their interactions with AzrC azoreductase.

Azo dyes are one of the most important class of dyes, which have been widely used in industries. Because of the environmental pollution of azo dyes, many studies have been performed to study their biodegradation using bacterial systems. In present work, the AzrC of mesophilic gram-positive Bacillus sp.

New mixed ligand palladium(II) complexes based on the antiepileptic drug sodium valproate and bioactive nitrogen-donor ligands: synthesis, structural characterization, binding interactions with DNA and BSA, in vitro cytotoxicity studies and DFT calculations.

The complexes [Pd(valp)2(imidazole)2] (1), [Pd(valp)2(pyrazine)2] (2) (valp is sodium valproate) have been synthesized and characterized using IR, (1)H NMR, (13)C{(1)H} NMR and UV-Vis spectrometry. The interaction of complexes with CT-DNA has been investigated using spectroscopic tools and viscosity measurement. In each case, the association constant (Kb) was deduced from the absorption spectral study and the number of binding sites (n) and the binding constant (K) were calculated from relevant fluorescence quenching data.

Barrierless inter and intramolecular proton transfer; a DFT study of tautomerism in microsolvated and protonated systems.

DFT calculations were employed to study tautomers of 2,2-di(pyrimidin-2-yl)acetic acid (DPA) in the gas phase and in the presence of water, methanol, DMSO (microsolvation models), and proton (H(+)). In the gas phase, all three tautomers were in equilibrium with each other (T2 was slightly more favorable); but, in microsolvation with protic solvent, T3 was a major isomer. Moreover, unexpectedly enough, T1 (common form of DPA) was the least stable tautomer in the gas phase, while, in the water (as solvent), T1 was the most stable one.

DFT and MP2 study of low barrier proton transfer in hydrazide schiff base tautomers via water bridges and in the gas.

MP2 and DFT studies were performed on the tautomers of N'-ethylideneacetohydrazide in different environments including gas phase, continuum solvent and microhydrated environment. The ground electronic state structures of the tautomers were optimized at the MP2 and B3LYP levels of theory using 6-311++G(d,p), separately. The optimized geometries of the transition states of different tautomerism processes, which occur through the proton transfer (PT) reaction, were determined using the QST3 approach at the same levels of theory.

Investigation of structure, vibrational and NMR spectra of oxycodone and naltrexone: a combined experimental and theoretical study.

In this work, two important opioid antagonists, naltrexone and oxycodone, were prepared from thebaine and were characterized by IR, (1)H NMR and (13)C NMR spectroscopy. Moreover, computational NMR and IR parameters were obtained using density functional theory (DFT) at B3LYP/6-311++G** level of theory. Complete NMR and vibrational assignment were carried out using the observed and calculated spectra.

Association of cardiometabolic risk factors and dental caries in a population-based sample of youths.

Background: Cardiovascular disease (CVD) risk factors begin from early life and track onto adulthood. Oral and dental diseases share some risk factors with CVD, therefore by finding a clear relation between dental diseases and cardiometabolic risk factors; we can then predict the potential risk of one based on the presence of the other. This study aimed to compare the prevalence of dental caries between two groups of age-matched adolescents with and without CVD risk factors.

Theoretical investigation of tautomerism in N-hydroxy amidines.

A DFT study with QST3 approach method is used to calculate kinetic, thermodynamic, spectral and structural data of tautomers and transition state structures of some N-hydroxy amidines. All tautomers and transition states are optimized at the B3LYP/6-311++g** and B3LYP/aug-cc-pvtz level, with good agreement in energetic result with energies obtained from CBS-QB3, a complete basis set composite energy method. The result shows that the tautomer a (amide oxime) is more stable than the tautomer b (imino hydroxylamine) as is reported in the literature.