Automatic Multiscale Method of Building up a Cross-linked Polymer Reaction System: Bridging SMILES to the Multiscale Molecular Dynamics Simulation.

An automatic method is introduced to generate the initial configuration and input file from SMILES for multiscale molecular dynamics (MD) simulation of cross-linked polymer reaction systems. Inputs are a modified version of SMILES of all the components and conditions of coarse-grained (CG) and all-atom (AA) simulations. The overall process comprises the following steps: (1) Modified SMILES inputs of all the components are converted to 3-dimensional coordinates of molecular structures. (2) Molecular structures are mapped to the coarse-grained scale, followed by a CG reaction simulation. (3) CG beads are backmapped to the atomic scale after the CG reaction. (4) An AA productive run is finally performed to analyze volume shrinkage, glass transition, and atomic detail of network structure. The method is applied to two common epoxy resin reactions, that is, the cross-linking process of DGEVA (diglycidyl ether of vanillyl alcohol) and DHAVA (dihydroxyaminopropane of vanillyl alcohol) and that of DGEBA (diglycidyl ether of bisphenol A) and DETA (diethylenetriamine). These components form network structures after the CG cross-linking reaction and are then backmapped to calculate properties in the atomic scale. The result demonstrates that the method can accurately predict volume shrinkage, glass transition, and all-atom structure of cross-linked polymers. The method bridges from SMILES to MD simulation trajectories in an automatic way, which shortens the time of building up cross-linked polymer reaction model and suitable for high-throughput computations.

Mechanism of active components of "Notoginseng Radix et Rhizoma-Drynariae Rhizoma" in treatment of osteoporosis based on network pharmacology and in vitro cell experiment / 中国中药杂志

The present study aimed to explore the main active components and potential mechanisms of Panax notoginseng saponins(PNS) and osteopractic total flavone(OTF) in the treatment of osteoporosis(OP) through network pharmacology, molecular docking and in vitro cell experiments, which was expected to provide a theoretical basis for clinical applications. The blood-entering components of PNS and OTF were obtained from literature search and online database, and their potential targets were obtained from Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform(TCMSP) and SwissTargetPrediction. The OP targets were obtained by means of searching Online Mendelian Inheritance in Man(OMIM) and GeneCards. The common targets of the drug and disease were screened by Venn. Cytoscape was used to construct a "drug-component-target-disease" network, and the core components were screened according to the node degree. The protein-protein interaction(PPI) network of the common targets was constructed by STRING and Cytoscape, and the core targets were screened according to the node degree. GO and KEGG enrichment analysis of potential therapeutic targets were carried out by R language. Molecular docking was used to determine the binding activity of some active components to key targets by AutoDock Vina. Finally, HIF-1 signaling pathway was selected for in vitro experimental verification according to the results of KEGG pathway analysis. Network pharmacology showed that there were 45 active components such as leachianone A, kurarinone, 20(R)-protopanaxatriol, 20(S)-protopanaxatriol, and kaempferol, and 103 therapeutic targets such as IL6, AKT1, TNF, VEGFA and MAPK3 involved. PI3K-AKT, HIF-1, TNF and other signaling pathways were enriched. Molecular docking revealed that the core components had good binding ability to the core targets. In vitro experiments found that PNS-OTF could up-regulate the mRNA expression levels of HIF-1α, VEGFA and Runx2, indicating that the mechanism of PNS-OTF in treating OP may be related to the activation of HIF-1 signaling pathway, and thus PNS-OTF played a role in promoting angiogenesis and osteogenic differentiation. In conclusion, this study predicted the core targets and pathways of PNS-OTF in treating OP based on network pharmacology and carried out in vitro experimental verification, which reflected the characteristics of multi-component, multi-target and multi-pathway synergy of PNS-OTF, and provided new ideas for the future clinical treatment of OP.

Mechanism for Topology Selection of Isomeric Two-Dimensional Covalent Organic Frameworks.

The mechanism of growth of one of the competitive topologies for covalent organic frameworks with constitutional isomers is poorly understood. Herein, we employ molecular dynamics to study the isoenergetic assembly of the rhombic square (sql) and Kagome lattice (kgm). The concentration, solvent conditions, and the reversibility of chemical reactions are considered by means of an Arrhenius two-state model to describe the reactions. High concentrations and poor solvent both result in sql, agreeing well with recent experiments. Moreover, the high reversibility of reactions gives rise to sql, while the low reversibility leads to kgm, suggesting a new way of regulating the topology. Our analyses support that the nucleation of isomers influenced by experimental conditions is responsible for the selection of topologies, which improves understanding of the control of topology. We also propose a strategy in which a two-step growth can be exploited to greatly improve the crystallinity of kgm.

Effect of feed restriction on the intestinal microbial community structure of growing ducks.

In poultry, feed restriction is common feeding management to limit poultry nutrients intake so that poultry only intake the essential energy, meeting the basic need of growth and development. Our study investigated whether feeding restriction affects the diversity of the intestinal microbiota of growing breeding ducks. In this research, the 60-120-day-old ducks were raised in restricted and free-feeding groups. After slaughtering, the carcass traits and the cecal contents were collected for 16S rRNA sequencing analysis. After feeding restriction, the growth rate of ducks was limited, the weight and rate of abdominal fat decreased, and the rate of chest and leg muscles increased. In addition, feeding restriction can also change the diversity of intestinal microorganisms in breeding ducks, such as the increase of Firmicutes abundance and the decrease of Bacteroidetes abundance. After analyzing of correlation, significant correlations between gut microbiota and carcass phenotypes were found. The results indicated that gut microbiota might be involved in the life activities associated with phenotypic changes. This study proved the effect of feeding methods on the intestinal microbiota of ducks, providing a theoretical basis of the microbial angle for raising ducks in a feeding-restricted period.

Lysin Motif (LysM) Proteins: Interlinking Manipulation of Plant Immunity and Fungi.

The proteins with lysin motif (LysM) are carbohydrate-binding protein modules that play a critical role in the host-pathogen interactions. The plant LysM proteins mostly function as pattern recognition receptors (PRRs) that sense chitin to induce the plant's immunity. In contrast, fungal LysM blocks chitin sensing or signaling to inhibit chitin-induced host immunity. In this review, we provide historical perspectives on plant and fungal LysMs to demonstrate how these proteins are involved in the regulation of plant's immune response by microbes. Plants employ LysM proteins to recognize fungal chitins that are then degraded by plant chitinases to induce immunity. In contrast, fungal pathogens recruit LysM proteins to protect their cell wall from hydrolysis by plant chitinase to prevent activation of chitin-induced immunity. Uncovering this coevolutionary arms race in which LysM plays a pivotal role in manipulating facilitates a greater understanding of the mechanisms governing plant-fungus interactions.

Determination and Comparison of Short-Chain Fatty Acids in Serum and Colon Content Samples: Alzheimer's Disease Rat as a Case Study.

Short-chain fatty acids (SCFAs) are the main microbial fermentation products from dietary fibers in the colon, and it has been speculated that they play a key role in keeping healthy in the whole-body. However, differences in SCFAs concentration in the serum and colon samples had attracted little attention. In this study, we have optimized the extract and analysis methods for the determination of ten SCFAs in both serum and colon content samples. Methanol and acetonitrile were chosen for extraction of SCFAs from serum and colon content samples, respectively. Biological samples were collected from Alzheimer's disease rats treated by extract of Schisandra chinensis (Turcz.) Baill (SC-extract) were taken as research objects. The results showed that, the relative peak intensities of SCFAs in the colon content from all groups were quite similar, and the trend was identical in the serum samples. Compared with the values in humans, the ratio of ten SCFAs in rat's colon was similar, while the percent of acetate in rat's serum was significantly higher. For therapy of Alzheimer's disease (AD), SC-extract decreased the concentration of butyrate, 3-Methyvalerate, and caproate in the serum samples towards the trend of normal rats. This study may help our understanding of how SCFAs are transported across colonic epithelium in healthy and diseased organisms.

Photodynamic therapy combined with surgical management of extensive anogenital condylomatosis in a patient with systemic lupus erythematosus.

Infections with human papillomavirus in the anogenital area result in warty, papillary, and condylomatous lesions. The giant anogenital wart is relatively uncommon. Treatment of giant wart is challenging, especially in the immunosuppressive population. Here, a patient with systemic lupus erythematosis had extensive, fast-growing, recurrent anogenital condylomatosis shaped as giant cauliflowers. We reported this case and the successful treatment of photodynamic therapy combined with surgical management. It provided the feasibility for surgical ablation combined with ALA-PDT performed for these kinds of challenging cases.

[Effects of Arsenic Trioxide on K562 Cell Proliferation and Its Mechanisms].

OBJECTIVE: To investigate the effects of arsenic trioxide (As2O3) on K562 cell proliferation by regulating cell cycle protein D1 and cyclin-dependent kinase inhibitor p27kip1. METHODS: MTT was used to detect the effect of As2O3 on K562 cell proliferation, so as to screen out the appropriate drug concentration. Furthermore, the K562 cell apoptosis was observed by microscopy. The expression of CyclinD1 and p27kip1 in K562 cells treated with As2O3 was analyzed by reverse transcription-polymerase chain reaction(RT-PCR), immunohistochemistry and Western blot. RESULTS: As2O3 could inhibit the proliferation of K562 cells in a dose- and time- dependent manner (r= 0.967). And the apoptosis cell number in As2O3 group was significantly higher than that in the control group(P<0.05). As2O3 could markedly inhibit the expression of CyclinD1 in K562 cells(P<0.05), but the expression of P27kip1 was not significantly changed after As2O3 treatment. CONCLUSIONS: As2O3 can induce K562 cell apoptosis and inhibit K562 cell proliferation by regulating the expression of CyclinD1.

[Mannan-Binding Lectin Inhibits Candida Albicans-Induced DC Maturation and Cytokine Secretion].

OBJECTIVE: To investigate the effects of mannan-binding lectin (MBL) on the maturation and cytokine secretion of human dendritic cells (DC) induced by Candida albicans (C. albicans). METHODS: The plastic-adherent mononuclear cells were prepared from the blood of healthy adult volunteers. The human peripheral blood mononuclear cells-derived dendritic cells (MNC-DC) were induced by 5-day-culture in medium supplemented with rhGM-CSF and rhIL-4, and then cultured for 2 days in presence or absence of C. albicans at varying concentration of human MBL ranging from 1 to 20 mg/L. DC's shape and characters were observed under inverted microscopy, the expression of CD83 and CD86 on DC was analyzed by FACS. The levels of TNF-α and IL-6 were detected by ELISA. FACS also was used to investigate the interaction of MBL with immature DC(imDC) and C. albicans. Western blot was used to detect C. albicans-induced IκBα phosphorylation and p65/NF-κB translocation in DC. RESULTS: MBL at higher concentrations (10-20 mg/L) down-regulated the expression of CD83 and CD86 on the monocyte-derived dentritic cells(MoDC) induced by C. albicans, and inhibited the production of TNF-α and IL-6 induced by C. albicans. FACS showed that MBL could not only bind to C. albicans but also bind to imDCs in a Ca2+-dependent manner. Western blot showed that MBL could decrease the phosphorylation of IκBα and the nuclear translocation of p65/ NF-κB. CONCLUSION: MBL may inhibit TNF-α and IL-6 production induced by C. albicans in DC through NF-κB signaling pathways, suggesting that MBL can play some roles in the regulation of C. albicans-induced immune response.

Laparoscopic versus open resection of gastric gastrointestinal stromal tumors.

The aims of this study were to explore whether laparoscopic surgical resections of gastric gastrointestinal stromal tumors (GISTs) would produce better perioperative and similar oncologic outcomes compared with open surgical resection in Chinese patients. Thirty-six gastric GISTs cases were divided into a minimally invasive laparoscopic group and open resection group, depending on the surgical approach that was used. The general preoperative information, operative time, incision length, intraoperative blood loss, postoperative time to first flatulence, postoperative complications, postoperative hospital stay, total hospitalization costs, and such follow-up data as recurrence, metastasis, and mortality rates were compared between two groups. Among the 36 gastric GISTs, 15 received laparoscopic surgical treatment (laparoscopy group, n=15), and 21 received routine open resection treatment (open resection group, n=21). The laparoscopy group and the open resection group showed statistically significant differences (P<0.05) in incision length (7.8±2.3 vs. 16.9±3.8 cm), postoperative time to first flatulence (3.8±1.3 vs. 5.1±2.1 d), postoperative hospitalization time (7.6±2.5 vs. 11.3±3.7 d), and total cost of hospitalization (RMB 28,239±5,521 vs. RMB 23,761±5,362). There were no statistically significant differences (P>0.05) between the laparoscopy group and the open resection group in operative time (147.8±59.3 vs. 139.2±62.1 min) and intraoperative blood loss (149.8±98.9 vs. 154.2±99.3 mL). Both groups had no postoperative complications, no recurrence and metastasis, and no postoperative mortality. There were no statistically significant differences between the two groups in postoperative complications, postoperative recurrence and metastasis, and postoperative mortality. In conclusion, compared with open resection, the laparoscopic resection of gastric GISTs offers the advantages of less trauma, faster recovery, and shorter hospital stay.

Study on the healing effect of pneumoconiosis with tetrandrine and massive whole-lung lavage / 中华劳动卫生职业病杂志

<p><b>OBJECTIVE</b>To study the healing effect of pneumoconiosis with tetrandrine and massive whole-lung lavage.</p><p><b>METHODS</b>Choose 34 confirmed pneumoconiosis patients as drug treatment group and complex treatment group, and 17 tested workers as control group. Collected the content of TGF-beta1 and P III P which in these three investigated groups.</p><p><b>RESULTS</b>Drug treatment group and complex treatment group of patients improved the clinical symptoms and lung function Compared with Pretreatment, the FVC, FEV1.0, FEV1.0/FVC, MVV was obviously higher than those before treatment (P < 0.05). Complex treatment group than in the drug treatment group increased more significantly (P < 0.05). The level of TGF-beta1 and P III P was reduced after complex treatment (P < 0.05). Moreover,the level of TGF-beta1 and P III P in these patients are lower than in those patients treated with tetrandrine combined with whole lung lavage (P < 0.05).</p><p><b>CONCLUSION</b>Tetrandrine combined with whole-lung lavage could significantly retard the development of pneumoconiosis by lessening the TGF-beta1 and P III P in serum.</p>

HMGB1-mediated activation of TLR4 signaling in hepatic stellate cells / 中华肝脏病杂志

To determine the potential of the high mobility group box-1 protein 1 (HMGB1) to activate Toll-like receptor 4 (TLR4) signaling in hepatic stellate cells (HSCs) and investigate the subsequent transition of HSC towards the inflammatory phenotype. Three immortalized mouse HSC cell lines, wild-type (JS1), TLR4-/- (JS2) and MyD88-/- (JS3), were subcultured in plates and divided into groups of normal control (untreated), postive control (lipopolysaccaride, LPS treatment), and experimental (HMGB1 treatment). All groups were transfected with luciferase reporter plasmids carrying responsive elements for either the nuclear factor-kappa B (NF-kB) or activator protein-1 AP-1 transcription factors. Following stimulation with normal saline, LPS (100 ng/mL) or HMGB1 (100 ng/mL), the activation of NF-kB or AP-1 was detected by a dual-luciferase reporter assay system. The induction of monocyte chemotactic protein-1 (MCP-1) transcription was determined by measuring the mRNA levels using real time quantitative reverse transcription PCR (qRT-PCR). The secreted protein levels of MCP-1 were determined by enzyme-linked immunosorbent assay (ELISA) of the culture supernatants. Activation of NF-kB- and AP-1-responsive reporters was significantly up-regulated in JS1 cells treated with HMGB1 or LPS, and the activation was coincident with markedly up-regulated transcription and secretion of MCP-1. However, HMGB1 and LPS treatment produced no responsive of the NF-kB and AP-1 reporters, and no increase in expression or secretion of MCP-1, in JS2 or JS3 cells. As an endogeous ligand of TLR4, HMGB1 may activate TLR4 signaling and the TLR4-mediated inflammatory response of HSC.

Closure of cystic cavity-type bedsore by subcutaneous undermining dissection with continuous negative pressure drainage / 中华整形外科杂志

<p><b>OBJECTIVE</b>To investigate the clinical effect of subcutaneous undermining dissection with continuous negative pressure drainage for the closure of cystic cavity-type bedsore.</p><p><b>METHODS</b>12 patients with cystic cavity-type bedsore underwent surgical debridement and the wounds were closed after subcutaneous undermining dissection. The negative pressure drainage was put in the deep space. The healing process was observed.</p><p><b>RESULTS</b>Completed healing was achieved in all the 12 cases. The skin wounds healed after 17-20 days and the deep spaces closed after 36-43 days. 12 cases were followed up for 1 year with no occurrence.</p><p><b>CONCLUSIONS</b>It is an easy and effective method to treat cystic cavity -type bedsore by subcutaneous undermining dissection with continuous negative pressure drainage.</p>

Observe effect the treatment of HanFangJiaSu on pneumoconiosis / 中华劳动卫生职业病杂志

<p><b>OBJECTIVE</b>To observe the curative effect of HanFangJiaSu on pneumoconiosis.</p><p><b>METHOD</b>71 patients with silicosis were divided into trial group and control group at random. The treating group (36 patients) was treated 90 days with HanFangJiaSu and The control group (35 patients) was treated 90 days with XiFeiNing. The silicosis with cough,chest complaint, dyspnoea and immune modulation were observed before treating and after treating. The effect was compared between the two groups.</p><p><b>RESULT</b>To compared with the group before treatment and the control group, the symptoms score of cough, chest complaint and dyspnoea in treated group was significantly decreased after treatment(P<0.05). The rate was decreased by 69.35% in treated group and 50.00% in controls, which showed the treatment in both groups was effective. The rate in treated group was significantly decreased more than in controls(P<0.05). There were 13 cases with respiratory tract infection and 2 cases with lung infection in treated group of which percentage were 36.11% and 5.55%, while 22 cases and 4 cases in control group of which percentage were 57.14% and 28.57%. There was a significant difference between the two groups (P<0.05). To compared with the group before treatment, the quantity of CD(4) in blood was obviously increased, while CD(8) was obviously decreased, which showed a significant increase of CD(4)/ CD(8), (P<0.05). To compared with control group, the quantity of CD(4) in treated group was obviously increased, while CD8 was obviously decreased, which also showed a significant increase of CD(4)/CD(8) (P<0.05). There was no significant difference with the concentration of immune globulin (IgG, IgA, IgM) between the groups before and after treatment.</p>

Polymorphism of ornithine decarboxylase antizyme inhibitor 1 gene is associated with liver cirrhosis in Chinese hepatitis B patients / 中华肝脏病杂志

A cirrhosis risk score (CRS) comprised of single nucleotide polymorphisms (SNPs) in seven genes that predicts the risk of cirrhosis in Caucasian hepatitis C has been reported. The present study was to evaluate the association of 11 separate but related SNPs and the CRS with cirrhosis risk in Chinese hepatitis B patients. A total of 563 Chinese subjects with persistent HBV infection (349 with evident liver cirrhosis and 214 without cirrhosis clinically or pathologically) were studied. The candidate SNPs were detected with a matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI-TOF MS) method. The allele frequency and genotype distribution of each polymorphism as well as the CRS value within the cirrhosis and non-cirrhosis subjects were compared. The rs2679757 polymorphism of the antizyme inhibitor 1 (AZIN1) gene was associated with the risk of cirrhosis (x2 = 6.79, P = 0.03, odds ratio for GG+AG versus AA = 1.63, 95% confidence interval = 1.13-2.35). A gene variant (rs886277) in the transient receptor potential cation channel subfamily M, member 5 gene (TRPM5) was associated with liver cirrhosis, but did not reach statistical significance (x2 = 5.77, P = 0.06). Two SNPs (rs4986791, rs62522600) are not polymorphic in Chinese. Genotype frequencies of other SNPs were not different between the cirrhosis and non-cirrhosis groups. The overall CRS values were not different between the cirrhotic and non-cirrhotic groups (median value 0.57 versus 0.62, Z = -1.05, P = 0.29). SNP rs2679757 in the AZIN1 gene is associated with the risk of HBV-related liver cirrhosis in Chinese. The CRS for Caucasian population has limited applicability for predicting liver cirrhosis in Chinese hepatitis B patients. SNPs associated with cirrhosis prognosis in hepatitis B patients and liver diseases with other etiologies warrant further clinical validation.

Surgical treatment of ipsilateral multi-focal non-small cell lung cancer / 中华外科杂志

<p><b>OBJECTIVES</b>The staging and treatment of multi-focal non-small cell lung cancer (NSCLC) are controversial. This study evaluated the effectiveness of surgical treatment for the ipsilateral multi-focal NSCLC.</p><p><b>METHODS</b>Sixty-eight patients with multi-focal NSCLC underwent complete resection from December 1999 to December 2006. This series included 44 males and 24 females, with a mean age of 60.3 years old (range from 33 to 81 years old). Fifty-four patients had multiple nodules in primary lobe (T4) and 13 patients had additional nodules in non-primary lobe (M1), and a patient was proved to have synchronous primary NSCLC lesions. Surgical treatments included lobectomy in 53 cases, bilobectomy in 4 cases, pneumonectomy in 2 cases, and lobectomy combined with wedge resection in 9 cases.</p><p><b>RESULTS</b>The median overall survival time of this series was 30 months. Prognostic study demonstrated that mediastinal lymph node metastasis and bronchioloalveolar carcinoma histology had significant impact on overall survival. The median survival times were 39 months for patients with N0 and N1, and 14 months for patients with N2, respectively, and there was significant difference between the groups (P < 0.01). The difference in survival was significant between patients with bronchioloalveolar carcinoma components and other NSCLC histologic types (P < 0.01), and the median survival times were 46 months and 20 months, respectively.</p><p><b>CONCLUSION</b>Surgery could provide choice for multi-focal NSCLC patients (T4 and M1), especially for patients with bronchioloalveolar carcinoma components and without mediastinal lymph node metastasis.</p>

Surgical treatment for bronchioloalveolar carcinoma with ipsilateral intrapulmonary metastatic nodules / 中华肿瘤杂志

<p><b>OBJECTIVE</b>The staging and treatment of bronchioloalveolar carcinoma (BAC) with pulmonary metastasis are still controversial. This study aimed at evaluating the current staging of BAC with ipsilateral intrapulmonary metastatic nodules and the therapeutic effectiveness of surgical resection.</p><p><b>METHODS</b>The clinicopathological data of 729 completely and surgically resected patients with non-small cell lung cancer (NSCLC) from December 1999 to December 2006 were retrospectively reviewed. Prognostic factors affecting the overall survival were analyzed by the Kaplan-Meier method and compared by the log rank test.</p><p><b>RESULTS</b>Among 67 NSCLC patients with ipsilateral intrapulmonary metastatic nodules, 54 had multiple nodules in the lobe with primary lesion (T4, PM1) and 13 had additional nodules in the other ipsilateral lobes (M1, PM2). This series consisted of 40 males and 27 females, with a median age of 60.0 years. Of those, 28 had the lesions containing pure or some bronchioloalveolar carcinoma component, while the other 39 had a NSCLC lesions containing non-bronchioloalveolar carcinoma components. The median overall survival time of this series was 24.0 months. Prognostic study demonstrated that bronchioloalveolar carcinoma histology and mediastinal lymph node metastasis had significant adverse impact on the overall survival. The median survival time of the patients with bronchioloalveolar carcinoma was 58.0 months versus 27.0 months in patients with other subtypes of NSCLC (P < 0.01). The median survival times were 39.0 months for the patients with N0 or N1 versus 14.0 months for patients with N2, with a significant difference between the two groups (P < 0.01). There was no significant difference in the survival time between the patients with PM1 (36 months) and those with PM2 (24 months) (P > 0.05).</p><p><b>CONCLUSION</b>Surgical resection is effective for NSCLC patients with ipsilateral intra-pulmonary metastasis, especially for those with bronchioloalveolar carcinoma components. Our results suggest that the current TNM classification system may be inappropriate for the NSCLC patients with ipsilateral intrapulmonary metastatic nodules, and may need a modification.</p>