Vibronic coherent quantum beat in four-layer platinum carbonyl cluster.

Vibronic coherence has been studied for years, but direct comparisons between the rich experimental features and theory remain rare. In this work, we investigate the vibronic coherent quantum beat of a four-layer platinum carbonyl cluster [Pt3(CO)6]42- in a solution utilizing femtosecond vis-pump/vis-probe transient absorption spectroscopy. By varying the excitational wavelength, quantum beats coupled to either the electronic ground state or the excited state are selectively prepared.

The Incidences and Related CT Features of Vascular Lake Phenomenon on Angiography Before Chemoembolization.

Purpose: To elucidate incidence rates of vascular lake phenomenon (VLP) in hepatocellular carcinoma (HCC), intrahepatic cholangiocarcinoma (ICC), hepatic metastasis (HMT) on transarterial angiography before chemoembolization, and to identity CT features predictive for it.

Materials And Methods: A comprehensive evaluation involved 665 subjects for incidence analysis, comprising 527 of HCC, 33 of ICC and 105 of HMT. VLP was characterized as intratumoral contrast material pool persisting late into venous phase.

Gas-to-ionic liquid partition: QSPR modeling and mechanistic interpretation.

The present work was devoted to explore the quantitative structure-property relationships for gas-to-ionic liquid partition coefficients (log K ). A series of linear models were first established for the representative dataset (IL01). The optimal model was a four-parameter equation (1Ed) consisting of two electrostatic potential-based descriptors ( and V ), one 2D matrix-based descriptor (J_D/Dt) and dipole moment (μ).

Transcriptome-Wide Study Revealed That N6-Methyladenosine Participates in Regulation Meat Production in Goats.

In mammals, skeletal muscle development is a complex biological process regulated by many factors. N6-methyladenosine (m6A) RNA modification plays an important role in many biological processes. However, the regulation of m6A on skeletal muscle growth and development in adult goats remains unclear.

Effect of EGCG Extracted from Green Tea against Largemouth Bass Virus Infection.

(1) Background: Largemouth bass virus (LMBV) is a major viral pathogen in largemouth bass () aquaculture that often causes high mortality and heavy economic losses, thus developing treatments to combat this pathogen is of great commercial importance. Green tea is a well-known medicinal plant that contains active ingredients with antiviral, antibacterial, and other biological activities. The goals of this study were to explore the effect and mechanism of green tea source compounds on LMBV and provide data to serve as the basis for the screening of targeted drugs in the future.

Molecularly engineered AIEgens with enhanced quantum and singlet-oxygen yield for mitochondria-targeted imaging and photodynamic therapy.

Luminogens characteristic of aggregation-induced emission (AIEgens) have been extensively exploited for the development of imaging-guided photodynamic therapeutic (PDT) agents. However, intramolecular rotation of donor-acceptor (D-A) type AIEgens favors non-radiative decay of photonic energy which results in unsatisfactory fluorescence quantum and singlet oxygen yields. To address this issue, we developed several molecularly engineered AIEgens with partially "locked" molecular structures enhancing both fluorescence emission and the production of triplet excitons.

QSPR study on Hydrophobicity of Pt(II) complexes with surface electrostatic potential-based descriptors.

Pt(II) complexes play an important role in bioinorganic chemistry due to their antitumor activities. In the present study, we focused on building predictive models for the hydrophobicity of Pt(II) complexes. A five-parameter model, integrating frontier orbital energies (E, E) and descriptors derived from electrostatic potentials on molecular surface, was firstly constructed by using multiple linear regression (MLR) method.

Water-soluble bright NIR AIEgens with hybrid ROS for wash-free mitochondrial "off-on" imaging and photodynamic therapy.

Several aggregation-induced emission luminogens (AIEgens) with excellent water-solubility and near-infrared emission were designed and synthesized for wash-free "off-on" mitochondrial imaging and photodynamic therapy of HeLa cells. The AIEgen TEPP exhibits both bright near-infrared emission ( = 17.8%) and high hybrid ROS productivity (including OH˙ and O).

Prediction of the hydrophobicity of platinum(IV) complexes based on molecular surface properties.

A quantitative structure-property relationship (QSPR) study was performed for predicting the hydrophobicity of Pt(IV) complexes. Two four-parameter equations, one based solely on structural descriptors derived from electrostatic potentials (ESPs) on molecular surface, and the other integrated ESP descriptors with molecular surface area (A), were firstly constructed. Mechanistic interpretations of the structural descriptors introduced were elucidated in terms of solute-solvent intermolecular interactions.

Spontaneous regression of recurrent hepatocellular carcinoma with multiple lung metastases.

Spontaneous regression (SR) of hepatocellular carcinoma (HCC) is a rare phenomenon but its true incidence is much higher than expected. We report a recurrent HCC who experienced SR both in intrahepatic lesion and lung metastasis. Serum alpha-fetoprotein decreased dramatically from more than 1000 μg/L to normal range.

Multicolor Circularly Polarized Photoluminescence and Electroluminescence with 1,2-Diaminecyclohexane Enantiomers.

Development of simple chiral materials with tunable circularly polarized photoluminescence (CPPL) and circularly polarized electroluminescence (CPEL) for efficient circularly polarized organic light-emitting diodes (CP-OLEDs) is the key toward future 3D displays. In this study, four pairs of chiral 1,2-diaminocyclohexane-based fluorescence enantiomers were efficiently prepared with high yields (up to 92%) and enantiomeric excesses (ee >99%). By the introduction of -methyl, carbazole, and diphenylamine-donating groups, these materials showed multicolor CPPL and CPEL from blue (420 nm) to red (610 nm) with good thermal and conformational stability.

Prediction on separation factor of chiral arylhydantoin compounds and recognition mechanism between chiral stationary phase and the enantiomers.

Chiral hydantoins display potential antidepressant and anticancer activities. The quantitative structure property relationship (QSPR) study on chiral compounds plays a key role in predicting the retention factor and the separation factor even the elution order of the enantiomers. In this study, the structures of chiral arylhydantoin compounds have been built to compute molecular structural parameters using VolSurf program.

Phosphorylation Mechanism of N-Acetyl-l-glutamate Kinase, a QM/MM Study.

In microorganisms and plants, N-acetyl-l-glutamate kinase (NAGK) catalyzes the second step in l-arginine synthesis, the phosphorylation of N-Acetyl-l-glutamate (NAG) to give N-acetyl-l-glutamate-5-phosphate. NAGK is only present in microorganisms and plants but absent in mammals, which makes it an attractive target for antimicrobial or biocidal development. Understanding the substrate binding mode and reaction mechanism of NAGK is crucial for targeting the kinase to develop potential therapies.

Evidence for intra-mitochondrial variation in population genetic structure of Platycephalus sp.1 In the Northwestern Pacific.

Understanding evolutionary dynamics of population structure and genetic diversity of marine fish species is of great importance for fishery management and resource conservation. Platycephalus sp.1 is a commercially important marine fish in the Northwestern Pacific.

NtKRP, a kinesin-12 protein, regulates embryo/seed size and seed germination via involving in cell cycle progression at the G2/M transition.

Kinesins comprise a superfamily of microtubule-based motor proteins involved in essential processes in plant development, but few kinesins have been functionally identified during seed development. Especially, few kinesins that regulate cell division during embryogenesis have been identified. Here we report the functional characterization of NtKRP, a motor protein of the kinesin-12 family.

Phosphorylation Mechanism of Phosphomevalonate Kinase: Implications for Rational Engineering of Isoprenoid Biosynthetic Pathway Enzymes.

The mevalonate pathway is of important clinical, pharmaceutical, and biotechnological relevance. However, lack of the understanding of the phosphorylation mechanism of the kinases in this pathway has limited rationally engineering the kinases in industry. Here the phosphorylation reaction mechanism of a representative kinase in the mevalonate pathway, phosphomevalonate kinase, was studied by using molecular dynamics and hybrid QM/MM methods.

Interactions between pyrazole derived enantiomers and Chiralcel OJ: Prediction of enantiomer absolute configurations and elution order by molecular dynamics simulations.

The separation of enantiomers and confirmation of their absolute configurations is significant in the development of chiral drugs. The interactions between the enantiomers of chiral pyrazole derivative and polysaccharide-based chiral stationary phase cellulose tris(4-methylbenzoate) (Chiralcel OJ) in seven solvents and under different temperature were studied using molecular dynamics simulations. The results show that solvent effect has remarkable influence on the interactions.

α-Glucosidase inhibition and antihyperglycemic activity of flavonoids from Ampelopsis grossedentata and the flavonoid derivatives.

The dried leaves and stems of Ampelopsis grossedentata have been used as a health tea and herbal medicine for hundreds of years in China. The study was aimed at searching for novel α-glucosidase inhibitors among the richest components of A. grossedentata and their derivatives.

Quantitative structure-hydrophobicity relationships of molecular fragments and beyond.

Quantitative structure-property relationship (QSPR) models were firstly established for the hydrophobic substituent constant (πX) using the theoretical descriptors derived solely from electrostatic potentials (EPSs) at the substituent atoms. The descriptors introduced are found to be related to hydrogen-bond basicity, hydrogen-bond acidity, cavity, or dipolarity/polarizability terms in linear solvation energy relationship, which endows the models good interpretability. The predictive capabilities of the models constructed were also verified by rigorous Monte Carlo cross-validation.

Identification of Peptide Inhibitors of Enveloped Viruses Using Support Vector Machine.

The peptides derived from envelope proteins have been shown to inhibit the protein-protein interactions in the virus membrane fusion process and thus have a great potential to be developed into effective antiviral therapies. There are three types of envelope proteins each exhibiting distinct structure folds. Although the exact fusion mechanism remains elusive, it was suggested that the three classes of viral fusion proteins share a similar mechanism of membrane fusion.

Differential Roles of Phospholipase D Proteins in FcεRI-Mediated Signaling and Mast Cell Function.

Phospholipase D (PLD) proteins are enzymes that catalyze the hydrolysis of phosphatidylcholine to generate an important signaling lipid, phosphatidic acid. Phosphatidic acid is a putative second messenger implicated in the regulation of vesicular trafficking and cytoskeletal reorganization. Previous studies using inhibitors and overexpression of PLD proteins indicate that PLD1 and PLD2 play positive roles in FcεRI-mediated signaling and mast cell function.

(R)-[(R)-3-Benzyl-2-oxooxazolidin-4-yl][4-(methyl-sulfon-yl)phen-yl]methyl acetate.

The structure of the title compound, C20H21NO6S, is of inter-est with respect to its anti-bacterial properties. The oxazolidine ring makes dihedral angles of 79.63 (14) and 56.

[Curative effects on standardized management of community patients with coronary heart disease complicated with chronic heart failure].

Objective: To explore the effects on the standardized management of patients with coronary atherosclerotic heart disease complicated with chronic heart failure.

Methods: A total of 823 patients discharged from our department were randomly enrolled. Among 734 patients with follow-up consents, they were divided into management and control groups (n = 440, 294).

Role of Arg228 in the phosphorylation of galactokinase: the mechanism of GHMP kinases by quantum mechanics/molecular mechanics studies.

GHMP kinases are a group of structurally related small molecule kinases. They have been found in all kingdoms of life and are mostly responsible for catalyzing the ATP-dependent phosphorylation of intermediary metabolites. Although the GHMP kinases are of clinical, pharmaceutical, and biotechnological importance, the mechanism of GHMP kinases is controversial.