Phosphonate-Stabilized Titanium-Oxo Clusters with Ferrocene Photosensitizer: Structures, Photophysical and Photoelectrochemical Properties, and DFT/TDDFT Calculations.

The metal-to-core charge transfer (MCCT) transition in sensitized titanium-oxo clusters is an important process for photoinduced electron injection in photovoltaic conversion. This process resembles most closely the Type II photoinjection in dye-sensitized solar cells. Herein we report the synthesis and photophysical and photoelectrochemical (PEC) properties of the phosphonate-stabilized titanium-oxo clusters containing the ferrocenecarboxylate ligands.

Serological and molecular investigation of porcine sapovirus infection in piglets in Xinjiang, China.

Porcine sapovirus (PoSaV) is one of the important pathogens that cause acute gastroenteritis in piglets. A survey on the infection and epidemic status of PoSaV in Xinjiang Province, Northwest China, was conducted in this study. We applied indirect viral protein 1 (VP1)-ELISA method to detect specific antibodies in 1218 serum samples of 3-month-old piglets collected from eight regions in Xinjiang during 2013-2014 and also detected PoSaV in 146 diarrhea stools of piglets in these eight regions using RT-PCR technology.

Protective effect of tetramethylpyrazine on myocardial ischemia-reperfusion injury.

Myocardial ischemia-reperfusion injury (MIRI) is a common pathological and physiological phenomenon. Tetramethylpyrazine is the extract of the traditional Chinese medicine Chuanxiong, which can exert protective effects on MIRI in multiple ways. This paper reviewed the current research progress and evidence about the cardiovascular effects of tetramethylpyrazine, which included protecting mitochondria and improving energy metabolism, scavenging oxygen free radicals (OFRs) to inhibit lipid peroxidation, attenuating calcium (Ca(2+)) overload and maintaining Ca(2+) homeostasis in cells, inhibiting apoptosis and protecting myocardial cells, interfering with the inflammatory reaction and mitigating cell injury, interfering with cell signaling pathways, and improving function of endothelial cells and protecting myocardial cells.

Binding free energies for nicotine analogs inhibiting cytochrome P450 2A6 by a combined use of molecular dynamics simulations and QM/MM-PBSA calculations.

Molecular dynamics (MD) simulations and hybrid quantum mechanical/molecular mechanical (QM/MM) calculations have been performed to explore the dynamic behaviors of cytochrome P450 2A6 (CYP2A6) binding with nicotine analogs (that are typical inhibitors) and to calculate their binding free energies in combination with Poisson-Boltzmann surface area (PBSA) calculations. The combined MD simulations and QM/MM-PBSA calculations reveal that the most important structural parameters affecting the CYP2A6-inhibitor binding affinity are two crucial internuclear distances, that is, the distance between the heme iron atom of CYP2A6 and the coordinating atom of the inhibitor, and the hydrogen-bonding distance between the N297 side chain of CYP2A6 and the pyridine nitrogen of the inhibitor. The combined MD simulations and QM/MM-PBSA calculations have led to dynamic CYP2A6-inhibitor binding structures that are consistent with the observed dynamic behaviors and structural features of CYP2A6-inhibitor binding, and led to the binding free energies that are in good agreement with the experimentally-derived binding free energies.

[Effect of Jiangzhi Kangyanghua mixture on high-sensitivity C-reactive protein and vascular endothelial functions of hypertension patients].

To observe the effect of Jiangzhikangyanghua Mixture on high-sensitivity CRP (hs-CRP) and vascular endothelial functions of essential hypertension (EH) patients. In this study, 72 cases of out-patients with EH were selected from department of cardiology of Wujin hospital of traditional Chinese Medicine, and randomly divided into the control group (n= 36, amlodipine 5 mg qd + valsartan 80 mg qd) and the test group (n =36 amlodipine 5 mg qd + valsartan 80 mg qd + Jiangzhikangyanghua mixture 20 mL tid). The contents of hs-CRP, ET-1 and NO were measured before and after treatment for two months.

Nonenzymatic hydrogen peroxide electrochemical sensor based on carbon-coated SnO2 supported Pt nanoparticles.

We describe a simple method for preparing the hybrid material of Pt nanoparticles (NPs) supported on carbon-coated SnO(2) nanospheres (Pt-SnO(2)@C). The as-prepared Pt-SnO(2)@C nanocomposite was characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), and transmission electron microscopy (TEM). The presence of carbon-coated SnO(2) nanospheres (SnO(2)@C) remarkably improves the electrocatalytic activity of Pt NPs towards hydrogen peroxide (H(2)O(2)) oxidation.

catena-Poly[[(2,2'-bipyridine-κN,N')cadmium]-μ(3)-4-nitro-phthalato-κO:O',O'':O'''].

In the title polymeric compound, [Cd(C(8)H(3)NO(6))(C(10)H(8)N(2))](n), two O atoms from both carboxyl-ate groups of a nitro-phthalate anion coordinate to the Cd(II) cation, forming a seven-membered chelate ring and two carboxyl-ate O atoms from another two nitro-phthalate anions and a 2,2'-bipyridine ligand coordinate to the Cd cation to complete the distorted octa-hedral coordination geometry. The carboxyl-ate groups of the nitro-phthalate anion adopt a syn-anti bridging mode, linking adjacent Cd(II) cations and forming a polymeric chain running along the a axis. Weak intra- and inter-molecular C-H⋯O hydrogen bonding is present in the crystal structure.

Electrochemical behavior and voltammetric determination of paracetamol on Nafion/TiO2-graphene modified glassy carbon electrode.

The TiO(2)-graphene (TiO(2)-GR) nanocomposite for paracetamol electrochemical sensing is described. The electrochemical behavior of paracetamol at the Nafion/TiO(2)-GR composite film modified glassy carbon electrode (GCE) was investigated by cyclic voltammetry. The results showed that the incorporation of TiO(2) nanoparticles with graphene significantly enhanced the electrochemical reactivity and voltammetric response of paracetamol.

Hydrothermal preparation and electrochemical sensing properties of TiO(2)-graphene nanocomposite.

A facile hydrothermal method has been developed and shown to be effective for the preparation of TiO(2)-graphene nanocomposite. The as-prepared nanocomposite was characterized using FT-IR spectroscopy, powder X-ray diffraction (XRD) and scanning electron microscopy (SEM). The TiO(2)-graphene modified glassy carbon electrode (GCE) exhibited remarkable electron transfer kinetics and electrocatalytic activity toward the oxidation of dopamine (DA).

Characterization of the structures of phosphodiesterase 10 binding with adenosine 3',5'-monophosphate and guanosine 3',5'-monophosphate by hybrid quantum mechanical/molecular mechanical calculations.

Quantum mechanical/molecular mechanical (QM/MM) geometry optimizations of the X-ray crystal structures of PDE10-AMP (PDB code 2OUN ) and PDE10-GMP (PDB code 2OUQ ) complexes have been performed to characterize the state of the AMP and GMP products, respectively. Results show that only one phosphate oxygen atom (O1) is protonated for both AMP and GMP product complexes. In addition, QM/MM calculations have resolved the orientation of the amide group of Gln726 in PDE10-GMP which was in conflict with the assignment of the guanine group of GMP in the X-ray crystal structure.

Dynamic structures of phosphodiesterase-5 active site by combined molecular dynamics simulations and hybrid quantum mechanical/molecular mechanical calculations.

Various quantum mechanical/molecular mechanical (QM/MM) geometry optimizations starting from an x-ray crystal structure and from the snapshot structures of constrained molecular dynamics (MD) simulations have been performed to characterize two dynamically stable active site structures of phosphodiesterase-5 (PDE5) in solution. The only difference between the two PDE5 structures exists in the catalytic, second bridging ligand (BL2) which is HO- or H2O. It has been shown that, whereas BL2 (i.

First-principles calculation of pKa for cocaine, nicotine, neurotransmitters, and anilines in aqueous solution.

The absolute pKa values of 24 representative amine compounds, including cocaine, nicotine, 10 neurotransmitters, and 12 anilines, in aqueous solution were calculated by performing first-principles electronic structure calculations that account for the solvent effects using four different solvation models, i.e., the surface and volume polarization for electrostatic interaction (SVPE) model, the standard polarizable continuum model (PCM), the integral equation formalism for the polarizable continuum model (IEFPCM), and the conductor-like screening solvation model (COSMO).

Characterization of a catalytic ligand bridging metal ions in phosphodiesterases 4 and 5 by molecular dynamics simulations and hybrid quantum mechanical/molecular mechanical calculations.

Cyclic nucleotide phosphodiesterases (PDEs) constitute a large superfamily of enzymes regulating concentrations of intracellular second messengers cAMP and cGMP through PDE-catalyzed hydrolysis. Although three-dimensional x-ray crystal structures of PDE4 and PDE5 have been reported, it is uncertain whether a critical, second bridging ligand (BL2) in the active site is H2O or HO- because hydrogen atoms cannot be determined by x-ray diffraction. The identity of BL2 is theoretically determined by performing molecular dynamics simulations and hybrid quantum mechanical/molecular mechanical (QM/MM) calculations, for the first time, on the protein structures resolved by x-ray diffraction.

Understanding the structure-activity and structure-selectivity correlation of cyclic guanine derivatives as phosphodiesterase-5 inhibitors by molecular docking, CoMFA and CoMSIA analyses.

Molecular docking and 3D-QSAR analyses were performed to understand how PDE5 and PDE6 interact with a series of (49) cyclic guanine derivatives. Using the conformations of the compounds revealed by molecular docking, CoMFA and CoMSIA analyses resulted in the first quantitative structure-activity relationship (QSAR) and first quantitative structure-selectivity relationship (QSSR) models (with high cross-validated correlation coefficient q(2) and conventional correlation coefficient r(2) values) for predicting the inhibitory activity against PDE5 and the selectivity against PDE6. The high q(2) and r(2) values, along with further testing, indicate that the obtained 3D-QSAR and 3D-QSSR models will be valuable in predicting both the inhibitory activity and selectivity of cyclic guanine derivatives for these protein targets.