The nature of stability and adsorption interactions of binary Au-Li clusters with bridge adsorption structures.

Earlier findings have confirmed that CO molecules have propensities to adsorb on low-coordinated gold atoms (top sites) of Au-based clusters, which can be treated by the Blyholder model wherein the donation and π-back donation take place. Here, the structural features and stability of (AuLi) ( = 1-9) clusters were first analyzed using the GA-DFT method. The new adsorption modes, vibration frequencies and electronic interactions for Au-Li clusters with CO were investigated in detail.

Adsorption properties of pyramidal superatomic molecules based on the structural framework of the Au cluster.

The pyramidal Au cluster is a highly inert and stable superatomic molecule, but it is not suitable as a potential catalyst for covalent bond activations, , CO oxidation reaction. Herein, the adsorption and electronic properties of CO molecules on various pyramidal clusters based on the structural framework of Au are investigated using density functional theory. According to the SVB model, we constructed isoelectronic superatomic molecules with different pyramid configurations by replacing the vertex atoms of the Au using metal M atoms (M = Li, Be, Ni, Cu, and Zn group atoms).

Constitutive Descriptions and Restoration Mechanisms of a Fe-17Cr Alloy during Deformation at Temperatures of 700-1000 °C.

The deformation behavior for highly purified Fe-17Cr alloy was investigated at 700~1000 °C and 0.5~10 s. The microstructure evolution and corresponding mechanism during deformation were studied in-depth, using electron backscattering diffraction, transmission electron microscopy and precession electron diffraction.

Mechanism of Fei-Xian Formula in the Treatment of Pulmonary Fibrosis on the Basis of Network Pharmacology Analysis Combined with Molecular Docking Validation.

Objective: This study aimed to clarify the mechanism of Fei-Xian formula (FXF) in the treatment of pulmonary fibrosis based on network pharmacology analysis combined with molecular docking validation.

Methods: Firstly, ingredients in FXF with pharmacological activities, together with specific targets, were identified based on the BATMA-TCM and TCMSP databases. Then, targets associated with pulmonary fibrosis, which included pathogenic targets as well as those known therapeutic targets, were screened against the CTD, TTD, GeneCards, and DisGeNet databases.

Molecular mechanisms of An-Chuan Granule for the treatment of asthma based on a network pharmacology approach and experimental validation.

An-Chuan Granule (ACG), a traditional Chinese medicine (TCM) formula, is an effective treatment for asthma but its pharmacological mechanism remains poorly understood. In the present study, network pharmacology was applied to explore the potential mechanism of ACG in the treatment of asthma. The tumor necrosis factor (TNF), Toll-like receptor (TLR), and Th17 cell differentiation-related, nucleotide-binding oligomerization domain (NOD)-like receptor, and NF-kappaB pathways were identified as the most significant signaling pathways involved in the therapeutic effect of ACG on asthma.

Systematic Understanding of Mechanism of Yi-Qi-Huo-Xue Decoction Against Intracerebral Hemorrhagic Stroke Using a Network Pharmacology Approach.

BACKGROUND Intracerebral hemorrhage (ICH), a fatal type of stroke, profoundly affects public health. Yi-Qi-Huo-Xue decoction (YQHXD), a traditional Chinese medicine (TCM) prescription, is verified to be an efficient method to treat ICH stroke among the Chinese population. Nevertheless, the pharmacological mechanisms of YQHXD have been unclear.

[Prognostic value of differences between peripheral arterial and venous blood gas analysis in patients with septic shock].

Objective: To investigate the value of the difference between peripheral arterial and venous blood gas analysis for the prognosis of patients with septic shock after resuscitation.

Methods: Patients with septic shock aged 18 to 80 years admitted to intensive care unit (ICU) of Affiliated Hospital of Integrated Traditional Chinese and Western Medicine, Nanjing University of Chinese Medicine from May 2016 to December 2017 were enrolled. The peripheral arterial blood and peripheral venous blood gas analysis were measured simultaneously after the early 6 hours resuscitation, including pH, partial pressure of oxygen (PO), partial pressure of carbon dioxide (PCO), base excess (BE), bicarbonate (HCO) and lactate (Lac) level, and the difference values between peripheral arterial and venous blood were calculated.

A novel chemiluminescent flow injection analysis of trace amounts of rutin by its inhibition of the luminol-hydrogen peroxide reaction catalyzed by tetrasulfonated colbalt phthalocyanine.

Based on the inhibition effect of rutin on the luminol-hydrogen peroxide chemiluminescence (CL) system catalyzed by tetrasulfonated colbalt phthalocyanine (CoTSPc), a sensitive flow-injection CL method has been developed for the determination of rutin. The CL reaction mechanism was carefully investigated by examining CL emission spectra, UV-visible spectra and variation of reaction conditions. It was found that there existed a linear relationship between CL intensity and the concentration of rutin in the range of 8.

3-Bromo-N'-(3,5-dibromo-2-hydroxy-benzyl-idene)benzohydrazide methanol solvate.

The title compound, C(14)H(9)Br(3)N(2)O(2)·CH(4)O, was prepared by the reaction of 3,5-dibromo-2-hydroxy-benzaldehyde and 3-bromo-benzohydrazide in methanol. The asymmetric unit of the crystal consists of a Schiff base mol-ecule and a methanol mol-ecule of crystallization. The dihedral angle between the two benzene rings is 5.

3-Bromo-N'-(3,5-dichloro-2-hydroxy-benzyl-idene)benzohydrazide.

The title compound, C(14)H(9)BrCl(2)N(2)O(2), was prepared by the reaction of 3,5-dichloro-2-hydroxy-benzaldehyde and 3-bromo-benzohydrazide in methanol. The dihedral angle between the two benzene rings is 13.0 (2)°.

Dibromido{2-[2-(piperidinium-1-yl)ethyl-imino-meth-yl]phenolato}zinc(II) monohydrate.

The asymmetric unit of the title compound, [ZnBr(2)(C(14)H(20)N(2)O)]·H(2)O, consists of a mononuclear Schiff base zinc(II) complex mol-ecule and a solvent water mol-ecule. The Zn(II) atom is four-coordinated in an approximately tetra-hedral geometry, binding to the imine N and phenolate O atoms of the neutral zwitterionic Schiff base ligand and to two terminal Br(-) anions. In the crystal structure, mol-ecules are linked through inter-molecular O-H⋯Br and O-H⋯O hydrogen bonds, forming chains running along the b axis.