In the present study, the cooperative and diminutive interplay between halogen, hydride, and CATION-σ INTERACTIONS are studied in HMgH···Li+ (Na+)···NCCl, Li+ (Na+)···HMgH···ClCN and HMgH···ClCN···Li+ (Na+) complexes by means of ab initio calculations. To better understand the cooperative or diminutive effects in the ternary systems, the corresponding binary complexes are also considered. The estimated cooperative energies (Ecoop) are all negative for the systems with CNCl in the central loCATION, while positive in the other systems. In addition, complexes involving CATION-s INTERACTIONS have the largest stability energy among studied complexes. The electronic properties of the complexes are analyzed using parameters derived from the quantum theory of atoms in molecules methodology.

In this study, the role of interaction of p-electrons on the strength of simultaneous s-hole INTERACTIONS (pnicogen, chalcogen and halogen bonds) is investigated using the quantum chemical calculations. X-ben||TAZ∙∙∙Y1, Y2, Y3 complexes (X=CN, F, Cl, Br, CH3, OH and NH2, TAZ=s-triazine and Y1, Y2 and Y3 denote PH2F, HSF and ClF molecules) is introduced as a model. The results show that interaction of p-electrons of X-ben and TAZ rings in X-ben||TAZ∙∙∙Y1, Y2, Y3 complexes are effective in enhancing the strength of simultaneous σ-hole INTERACTIONS than that in the TAZ∙∙∙Y1, Y2, Y3 complexes. We show that the effect of the substituents on the studied complexes strongly depends on the nature of the substituents on the X-ben ring. The electron-donor and electron-acceptor substituents increase and decrease the stability of complexes, respectively. The electronic properties of the complexes have been analyzed using molecular electrostatic potential (MEP), and the parameters were derived from the quantum theory of atoms in molecules (QTAIM) and natural bond orbital (NBO) methodologies.

Background: The peroxisome proliferator-activated receptors (PPARs) -a, -δ/b and -γ are the ligand-activated transcription factors involved in the regulation of fatty acid and lipoprotein metabolism, energy balance, cell proliferation and differentiation and atherosclerosis, etc. We investigated the associations of 10 single-nucleotide polymorphisms (SNPs) in PPARs with apolipoprotein (apo) A-I/ apoB ratio in Chinese Han population.Methods: Overall, 630 subjects (212 males, 418 females) were randomly selected from the Prevention of Metabolic Syndrome and Multiple Metabolic Disorders in Jiangsu Province of China Study Cohort. Population analyzed was as the general population which involved healthy people and individuals with disorders of apoA-I or apoB. 10 SNPs (rs1800206, rs135539, rs4253778, rs2016520, rs9794, rs10865710, rs1805192, rs709158, rs3856806 and rs4684847) were genotyped. Mean difference (Difference) and 95% confident interval (95%CI) were calculated.Results: After covariates adjustment, rs1800206-V allele (LV+VV) and rs3856806-T allele (CT+TT) were significantly associated with a decreased apoA-I/ apoB ratio than those wild type carriers, Difference (95%CI) were -1.29 (-1.96~-0.62) and -0.8 (-1.42~-0.17), respectively. Rs4253778-C allele was significantly associated with an increased apoA-I/ apoB ratio compared to the wild type carriers (GG), Difference (95%CI) was 0.76 (0.04~1.48). Generalized multifactor dimensionality reduction analysis showed that three-to-eight-locus models were significant with apoA-I/ apoB ratio (P<0.05). We chose the seven-locus model (P=0.0010) as the best GMDR model (cross-validation consistency was 7.10 and testing accuracy was 62.97%).Conclusion: Our data provided the evidence that PPARs polymorphisms might be involved in regulation of apoA-I/ apoB ratio in independently and/or in an interactive manner.

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Let s be a linear mapping from a dense subalgebra A of a Banach algebraB into B. In this note, we study the closability of a module s derivation from A into a B- bimodule M. Applying the notions of torsion-free modules and essential ideals, we present several results concerning the closability of such derivations. Also we investigate the closability of module s derivations of the C*- algebra B into a Hilbert B- bimodule M.

Let A be a Banach algebra and M be a Banach A-bimodule. We say that a linear mapping d: A®M is a generalized s-derivation whenever there exists a s-derivation d: A ® M such that d(ab) =d(a) s(b) +s(a)d(b), for all a, bÎ A. Giving some facts concerning generalized s-derivations, we prove that if A is unital and if d: A®A is a generalized s-derivation and there exists an elementa 2 A such that d (a) is invertible, then d is continuous if and only if d is continuous. We also show that if M is unital, has no zero divisor and d: A® M is a generalized s-derivation such that d(1) ¹0, then ker (d) is a bi-ideal of A and ker(d) =ker (s) =ker (d), where 1 denotes the unit element of A.