Molecular Docking Study of Four Chromene Derivatives as Novel HIV-1 Integrase Inhibitors

: Four ligands based on Chromene derivatives have been docked into integrase of prototype foamy virus, which has high structural similarity with that of HIV-1 integrase. The Autodock Vina (Vina) software was used for this purpose. The docking scores for the derivatives are -7.3 kcal/mol, -7.5 kcal/mol, -6.9 kcal/mol, and -7.2 kcal/mol, respectively, which are comparable with that for Raltegravir (-10.7 kcal/mol). The docking results provide a detailed evidence for the interactions of four Chromene derivatives. The results may lead to the design and development of new drug candidates against AID

Relationship between daily dietary fructose intake, body composition and biochemical parameters patients with type 2 diabetes

Purpose: This study was carried out to determine the relationship of daily dietary fructose intake with body composition and some biochemical parameters in individuals with diabetes.Method and material: A total of 156 individuals with diabetes, 53 men and 103 women, between the ages of 30 and 65 ( =51±8.59 years old) participated in the study. Research data was obtained through face-to-face interviews conducted by the researcher using a questionnaire, which included general information, dietary habits, daily food consumption record.Results: The fructose intake of the men was 13.2±12.09 g/day and that of the women was 13.6±11.10 g/day (p>0.05). The ratios of the daily dietary energy intake from fructose were 7.4±5.56% and 7.4±5.34% in men and women, respectively. It was determined that the individuals consuming the highest levels of fructose (Q4) had higher BMI, waist circumference and average visceral fat, serum VLDL-C, HbA1c levels and lower serum HDL-C levels than the individuals consuming the lowest levels of fructose (Q1). It was observed that Q4 obtain higher levels of energy, carbohydrates and fat than Q1 (p<0.05). Prevalence of obesity was found to be the lowest (59.0%) in the group intake the lowest levels of fructose and the highest (64.1%) in the group intake the highest levels of fructose (p>0.05).Conclusion: Further studies are needed to develop more specific suggestions regarding fructose intake and to better understand the relationship between fructose intakes, body composition and biochemical parameters in individuals with type 2 diabetes

Proline-based organocatalyst-mediated asymmetric aldol reaction of acetone with substituted aromatic aldehydes: an experimental and theoretical study

This work involves a facile synthesis of three (S)-proline-based organocatalysts with C2 symmetry and their effects in enantioselective aldol reaction of acetone with substituted aromatic aldehydes. Moderate enantioselectivities (up to 61% ee) were obtained depending on the nature of the substituents on the aryl ring. Computational calculations at HF/6-31 + G(d) level were employed to underline the enantioselectivity imposed by all the organocatalysts. Higher calculations at B3LYP/6-311 ++ G(d,p) scrf=(solvent=dichloromethane)//B3LYP/6-31 + G(d) levels of theory were also performed for the aldol reaction of acetone with benzaldehyde and 4-nitrobenzaldehyde catalyzed by 1. The computational outcomes were consistent with those produced by experimental results and they were valuable to elucidate the mechanism for the observed stereoselectivity

1,3-Bis(thio­phen-2-ylmeth­yl)-3,4,5,6-tetra­hydro­pyrimidinium trichlorido(η6-p-cymene)ruthenate(II)

The asymmetric unit of the title compound, (C14H17N2S2)[Ru(C10H14)Cl3], contains a 1,3-bis­(thio­phen-2-ylmeth­yl)-3,4,5,6-tetra­hydro­pyrimidinium cation and a trichlorido(η6-p-cymene)ruthenate(II) anion. The Ru atom exhibits a distorted octa­hedral coordination with the benzene ring of the p-cymene ligand formally occupying three sites and three chloride atoms occupying the other three sites. The N—C bond lengths of the N—C—N unit of the pyrimidinium cation are shorter than the average single C—N bond length of 1.48 Å, thus showing double-bond character, indicating a partial electron delocalization within the N—C—N fragment. The pyrimidine ring has an envelope conformation. Four inter­molecular C—H⋯Cl hydrogen bonds generate a three-dimensional hydrogen-bonded framework

Effect of Initial Configuration on DFT Calculations for Transition Metal Complexes

Computational methods, which solves the Schrödinger’s equation for molecules, have become an indispensable tool in last decades. And Density Functional Theory is one of the most used, and most effective computational method. Transition Metal complexes, on the other hand, have been being used extensively in many important applications in many fields, such as chemical catalysts, atomic thin films, and pharmaceutical industry. Applying computational methods to transition metal complexes has become inevitable to understand better, to control and to design these compounds. As it is known, it is very difficult to handle transition metals computationally, mostly due to near degeneracy in their electronic states. The computational algorithms usually cannot achieve as successive result as they can do for other typical elements, like carbon or nitrogen for instance. Computational methods are needed to be improved for properly deal with transition metal complexes. To find computationally cheaper but still effective methods to deal with these complexes is a major challenge. Unlike the analogue calculations, computational methods solve all equations iteratively, so there are major differences between these two calculation types. The starting point in state space (the assumed initial conformation of molecule) is could have a stronger effect then the expected, on the flow of the iterative solving algorithm of the computational approach. Here we present a comparative study for a Ruthenium complex. We have optimised the molecule several times. Each of the optimisations started from different initial molecular conformations. Then we have compared the result in different ways, like calculation times and minimum energy that had reached, to see effect of starting configurations on the calculation. It is showed that, starting configuration is an important parameter for computational calculations of transition metal complexes, and it is needed to be carefully chosen to improve success of calculations

1,3-Bis(2-thienylmeth­yl)-4,5-dihydro­imidazolium trichlorido(η6-p-cymene)ruthenate(II)

The asymmetric unit of the title compound, (C13H15N2S2)[RuCl3(C10H14)], contains a 1,3-(2-thienylmeth­yl)-4,5-dihydro­imidazolium cation and a trichlorido(η 6-p-cymene)ruthenate(II) anion. The thio­phene rings of the cation are disordered by an 180° rotation about the thio­phene–CH2 bonds with occupancies of 0.847 (5)/0.153 (5) and 0.700 (5)/0.300 (5), respectively. The Ru atom exhibits a distorted octa­hedral coordination with the benzene ring of the p-cymene ligand formally occupying three sites and three Cl atoms occupying the other three sites. The short C—N bond lengths in the imidazoline ring indicate partial electron delocalization within the N—C—N fragment. Cation and anions are connected through five inter­molecular C—H⋯Cl hydrogen bonds and one C—H⋯π hydrogen bond, forming a three-dimensional hydrogen-bonded network

Evaluation of two cases with round pneumonia

Round pnömoni, akciğer grafisinde yuvarlak konsolidasyon şeklinde sıklıkla çocuklarda görülen bir pnömonidir. Radyolojik olarak pulmoner kitle ile karışması nedeni ile önem teşkil etmektedir. Klinik ve laboratuar bulguları round pnomoni ile uyumlu olan çocuklarda ayırıcı tanı için ileri tetkik edilmeden önce antibiyotik tedavisi sonrası klinik ve radyolojik bulguların tekrar değerlendirilmesi gerekmektedir. Bu sunumda öksürük ve ateş yüksekliği ile başvuran, akciğer grafisinde yuvarlak konsolidasyon saptanan ve tedavi ile kliniği gerileyen iki olgu sunulmuştur. Round pneumonia is a manifestation of pneumonia which seen particular to childhood and it appears as a rounded consolidation on chest x-ray. Radiologically, it is important because of interference with the pulmonary mass. Children whose clinical and laboratory findings are compatible with round pneumonia should be eveluated again after antibiotic treatment before further evaluation for differantial diagnosis. We presented two cases who admitted with cough, fever and round consolidation on chest x-ray and whose clinical and radiological findings regressed after treatment

Robust, Long-Term Culture of Endoderm-Derived Hepatic Organoids for Disease Modeling

Organoid technologies have become a powerful emerging tool to model liver diseases, for drug screening, and for personalized treatments. These applications are, however, limited in their capacity to generate functional hepatocytes in a reproducible and efficient manner. Here, we generated and characterized the hepatic organoid (eHEPO) culture system using human induced pluripotent stem cell (iPSC)-derived EpCAM-positive endodermal cells as an intermediate. eHEPOs can be produced within 2 weeks and expanded long term (>16 months) without any loss of differentiation capacity to mature hepatocytes. Starting from patient-specific iPSCs, we modeled citrullinemia type 1, a urea cycle disorder caused by mutations in the argininosuccinate synthetase (ASS1) enzyme. The disease-related ammonia accumulation phenotype in eHEPOs could be reversed by the overexpression of the wild-type ASS1 gene, which also indicated that this model is amenable to genetic manipulation. Thus, eHEPOs are excellent unlimited cell sources to generate functional hepatic organoids in a fast and efficient manner

Enantioselective transfer hydrogenation of pro-chiral ketones catalyzed by novel ruthenium and iridium complexes of well-designed phosphinite ligand

The interaction of [Ru(eta(6)-arene)(mu-Cl)Cl](2) and Ir(eta(5)-C5Me5)(mu-Cl)Cl](2) with a new Ionic Liquid-based phosphinite ligand, [(Ph2PO)-C6H9N2Ph]Cl, (2) gave [Ru((Ph2PO)-C6H9N2Ph)(eta(6)-p-cymene)Cl-2]Cl (3), [Ru((Ph2PO)-C6H9N2Ph)(benzene)Cl-2]Cl (4) and [Ir((Ph2PO)-C6H9N2Ph)(C5Me5)Cl-2]Cl (5), complexes. All the compounds were characterized by a combination of multinuclear NMR and IR spectroscopy as well as elemental analysis. Furthermore, the Ru(II) and Ir(III) catalysts were applied to asymmetric transfer hydrogenation of acetophenone derivatives using 2-propanol as a hydrogen source. The results showed that the corresponding alcohols could be obtained with good activity (up to 55% ee and 99% conversion) under mild conditions. Notably, [Ir((Ph2PO)-C6H9N2Ph)(C5Me5)Cl-2]Cl (5) is more active than the other analogous complexes in the transfer hydrogenation (up to 81% ee)

Are eating behaviors related with by body mass index, gender and age?

The present study was carried out with parents of 520 healthy children between the ages of 2-12 and their parents who were referred to the diet polyclinic of a hospital in Ankara. The data were collected through personal interviews. The interviews included identifying the characteristics of the child and his/her parents, anthropometric measurements, questions investigating eating status, and the Children's Eating Behavior Questionnaire. According to the body mass index-Z scores, there were differences between subgroups of food responsiveness, emotional overeating, enjoyment of food, food fussiness, and slowness in eating. The gender-based desire to drink score was, on average, higher in boys. No gender-based differences were found in other subgroups, whereas the scores in the food fussiness and slowness in eating and emotional undereating were higher in the preschool group when analyzed by age. In conclusion, eating behaviors of overweight and obese children differ from those of normal and underweight children