Balancing Activity and Stability in Halogen-Bonding Catalysis: Iodopyridinium-Catalyzed One-Pot Synthesis of 2,3-Dihydropyridinones.

A one-pot cascade reaction for 2,3-dihydropyridinone synthesis was accomplished with 3-fluoro-2-iodo-1-methylpyridinium triflate as the halogen bond catalyst. The desired [4+2] cycloaddition products, bearing aryl, heteroaryl, alkyl, and alicyclic substituents, were successfully furnished in 28-99% yields. Mechanistic investigations proved that a strong halogen-bonding interaction forged between the iodopyridinium catalyst and imine intermediate was essential to dynamically masking the vulnerable C-I bond on the catalyst and accelerating the following aza-Diels-Alder reaction.

Fabrication, modification and application of lipid nanotubes.

The potential application of high aspect-ratio nanomaterials motivates the development of the fabrication and modification of lipid nanotubes(LNTs). To date, diverse fabricate processes and elaborate template procedures have produced suitable tubular architectures with definite dimensions and complex structures for expected functions and applications. Herein, we comprehensively summarize the fabrication of LNTs in vitro and discuss the progress made on the micro/nanomaterials fabrication using LNTs as a template, as well as the functions and possible application of a wide range of LNTs as fundamental or derivative material.

Drug release and magneto-calorific analysis of magnetic lipid microcapsules for potential cancer therapeutics.

Magnetic nanoparticles (MNPs) with safety, stability and excellent magneto-calorific effect are the precondition for the smart magnetic drug carriers' fabrication and controllable drug release at a specific target in clinical treatment. In this study, the drug release and magneto-calorific effect of two types of magnetic lipid microcapsules (MLMs) loading lipid-coated MNPs and uncoated MNPs respectively were compared deeply in experimental analysis and theoretical simulation. The simulation results revealed that almost same magnetic heat effect and temperature increasing exist between lipid-coated and uncoated MNPs, which was consistent with the experimental drug release results.

Temperature-induced structural diversity of metal-organic frameworks and their applications in selective sensing of nitrobenzene and electrocatalyzing the oxygen evolution reaction.

Structural diversities are presented in four new Co-MOFs containing 1,5-bi(imidazolyl)anthracene and different dibenzobarrelene skeletons based on dicarboxylic acid, in which MOFs 1-3 exhibit 2D networks in a 4-connected node topology with the point symbol of {4·6}, while MOF 4 forms a 1D chain structure. It is clearly observed that the 2D-1D structural transformation of 2-4 has been realized by temperature modulated hydrothermal synthesis procedures from 120-160 °C, suggesting the key role of temperature for constructing MOFs. In addition, obvious π-π interactions between anthracene rings can be observed in the architectures of 1-3, which may favorably stabilize their 2D supramolecular networks.

A Facile and Green Combined Strategy for Improving Photocatalytic Activity of Carbon Nitride.

We first report an efficient combined strategy that simultaneously integrates copolymerization, doping, and molecular self-assembly for the development of carbon-doping petal-like carbon nitride photocatalysts using melamine (MA), cyanuric acid (CA), and 2,4,6-triaminopyrimidine (TAP) as the starting precursors and water as the only green solvent. The morphology, textural, optical, and electronic properties of carbon nitride could be engineered by rationally manipulating the doping content of TAP. In the process of molecular self-assembly, TAP can insert the aggregate edge easily according to the results of density functional theory (DFT) calculations.

MicroRNA 628 suppresses migration and invasion of breast cancer stem cells through targeting SOS1.

Purpose: The purpose of this study is to evaluate the effects of miR-628 on migration and invasion of breast cancer stem cells (CSCs), which are essential for tumor recurrence and metastasis.

Materials And Methods: Quantitative reverse transcription-polymerase chain reaction was used to determine the expression of microRNAs and mRNAs. A subpopulation of CD44/CD24 breast CSCs were sorted by flow cytometry.

DFT investigation on the metabolic mechanisms of theophylline by cytochrome P450 monooxygenase.

Theophylline, one of the most commonly used bronchodilators and respiratory stimulators for the treatment of acute and chronic asthmatic conditions, can cause permanent neurological damage through chronic or excessive ingestion. In this work, DFT calculation was performed to identify the metabolic mechanisms of theophylline by cytochrome P450 (CYP450) monooxygenase. Two main metabolic pathways were investigated, namely, N- (path A) and N- (path B) demethylations, which proceeded through N-methyl hydroxylation followed by the decomposition of the generated carbinolamine species.

Electroacupuncture restores hippocampal synaptic plasticity via modulation of 5-HT receptors in a rat model of depression.

Objective: The study aimed to determine the effect of electroacupuncture (EA) on Wistar Kyoto (WKY) depressive model rats and explore the possible mechanism of EA on hippocampal CA1 region neuronal synaptic plasticity.

Methods: The male WKY rats were randomized to three experimental groups (EA, Sham EA, and Model group, n = 8/group), and Wistar rats as the normal control group (n = 8). EA treatment was administered once daily for 3 weeks at acupuncture points Baihui (GV20) and Yintang (EX-HN3).

The Efficacy of Acupuncture for Treating Depression-Related Insomnia Compared with a Control Group: A Systematic Review and Meta-Analysis.

To evaluate the effectiveness of acupuncture as monotherapy and as an alternative therapy in treating depression-related insomnia. Seven databases were searched starting from 1946 to March 30, 2016. Randomized-controlled trials of adult subjects (18-75 y) who had depression-related insomnia and had received acupuncture.

Efficacy and Safety of Electroacupuncture on Treating Depression Related Sleep Disorders: Study Protocol of a Randomized Controlled Trial.

. Depression is frequently accompanied by sleep disturbances including insomnia. Insomnia may persist even after mood symptoms have been adequately treated.

Theoretical study on the metabolic mechanisms of levmepromazine by cytochrome P450.

Levomepromazine, an "older" typical neuroleptic, is widely applied in psychiatry for the treatment of schizophrenia. The biotransformation of Levomepromazine remains elusive up to now, but found to result in the formation of different derivatives that may contribute to the therapeutic and/or side-effects of the parent drug. The present work aims to resolve the metabolic details of Levomepromazine catalyzed by cytochrome P450, an important heme-containing enzyme superfamily, based on DFT calculation.

Theoretical study on the N-demethylation mechanism of theobromine catalyzed by P450 isoenzyme 1A2.

Theobromine, a widely consumed pharmacological active substance, can cause undesirable muscle stiffness, nausea and anorexia in high doses ingestion. The main N-demethylation metabolic mechanism of theobromine catalyzed by P450 isoenzyme 1A2 (CYP1A2) has been explored in this work using the unrestricted hybrid density functional method UB3LYP in conjunction with the LACVP(Fe)/6-31G (H, C, N, O, S, Cl) basis set. Single-point calculations including empirical dispersion corrections were carried out at the higher 6-311++G** basis set.

Enantio- and Diastereoselective Formal Hetero-Diels-Alder Reactions of Trifluoromethylated Enones Catalyzed by Chiral Primary Amines.

Enantioselective formal hetero-Diels-Alder reactions of trifluoromethylated enones and 2-amino-1,3-butadienes generated in situ from aliphatic acyclic enones and chiral primary amines are reported. The corresponding tetrahydropyran-4-ones are formed in up to 94 % yield and with up to 94 % ee. The reaction was carried out through a stepwise mechanism, including initial aminocatalytic aldol condensation of 2-amino-1,3-butadiene to the trifluoromethylated carbonyl group followed by an intramolecular oxa-Michael addition.

Stimulation of N--glycoside transfer in deoxythymidine glycol: mechanism of the initial step in base excision repair.

Thymine glycol (Tg), a toxic oxidative DNA lesion, is preferentially removed by endonuclease III (Endo III). To investigate the glycosylase activity of Endo III, the N--glycoside transfer mechanism in deoxythymidine glycol (dTg) is examined in this theoretical study based on the BHandHLYP/6-311++G(d,p) level of theory. Two controversial mechanisms were characterized, i.

Theoretical investigations on the thermal decomposition mechanism of 5-hydroxy-6-hydroperoxy-5,6-dihydrothymidine in water.

The main primary product of DNA oxidation by free radicals is 5-hydroxy-6- hydroperoxy-5,6-dihydrothymidine (5-OH-6-OOH-DHT), whose further degradation can yield the other mutagenic products and amplify the spectrum of DNA damage. In this study, to illustrate the thermal stability of 5-OH-6-OOH-DHT in DNA, the decomposition mechanism of 5-OH-6-OOH-DHT was identified based on the cis-(5R,6S) diastereomer. Optimized structures for all of the stationary points in the gas phase were investigated at the B3LYP/6-31+G(d,p) level of theory.

Molecular dynamics and density functional theory studies of substrate binding and catalysis of human brain aspartoacylase.

The active-site dynamics of human brain aspartoacylase (hASPA) complexed with its substrate (N-acetyl-L-aspartate) has been studied using a hybrid quantum mechanical/molecular mechanical (QM/MM) approach based on the self-consistent charge-density functional tight-binding (SCC-DFTB) model. The Michaelis complex, which is constructed from a recent X-ray structure of the human brain aspartoacylase with a stable tetrahedral intermediate analogue, is reproduced in 1ns molecular dynamics simulations at 300K. The simulation shows that the substrate is tightly held in the active site by a hydrogen bond network and the putative nucleophilic water molecule is reasonably close to the nucleophilic center.

Fast determination of the release degree of compound sulfamethoxazole tablets by using circulation release system combined with ultraviolet spectral net analyte signal method.

Based on ultraviolet spectral net analyte signals, this research has studied the determination of the two effective components, sulfamethoxazole (SMZ) and trimethoprim (TMP), contained in compound sulfamethoxazole tablets in acid environment. The linear ranges of SMZ and TMP were 0.48-7.

Theoretical studies on the thermodynamics and kinetics of the N-glycosidic bond cleavage in deoxythymidine glycol.

The thermodynamic and kinetic properties for the nonenzymatic N-glycosidic bond cleavage in cis-(5R,6S)-5,6-dihydroxy-5,6-dihydrodeoxythymidine (deoxythymidine glycol, dTg) were studied by computational techniques. Optimized structures for all of the stationary points in the gas phase were investigated using the BHandHLYP/6-311++G(d,p) and B3LYP/6-311++G(d,p) methods. Single-point energies were determined employing the ab initio MP2 method in conjunction with the 6-311++G(d,p) basis set.

Chemometric classification of traditional Chinese medicines by their geographical origins using near-infrared reflectance spectra.

Some raw materials that have different places of production for the plant sources of the drugs Astragalus membranaceus and ginseng have been studied, based on their near-infrared reflectance spectra. The experimentally recorded spectra represent heavily ill-posed and highly correlative data sets. Three related methods, i.