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Piroxicam has polymorphism. Different crystalline forms can exhibit different physicochemical properties and biological activities. Analysis of the intermolecular interactions is essential to reveal the formation mechanism and differences of polymorphs. In this paper, Hirshfeld surface analysis and semi-empirical methods were used to calculate and analyze the intermolecular interactions in seven polymorphic forms of piroxicam. The results show that the Hirshfeld surface analysis method can clearly and intuitively reveal the intermolecular interactions, among which H…H, O…H/H…O and N…H/H…N interactions account for 95% of the total energy. There are differences in the proportion and distribution of the forces of different crystal forms. The energy calculation shows that the lattice energy of the hydrate is significantly lower than that of the anhydrous forms, and in the specific energy distribution, the contribution of the dispersion force is the most prominent. Further interaction energy analysis was found that within the distance of 3.8 Å from the center of the piroxicam molecule, different crystalline forms of piroxicam molecule have different interaction energies with surrounding molecules.
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Objective • To explore the spatial distribution and spatial-temporal clustering of coronavirus disease 2019(COVID-19) in Jingzhou City. Methods • Data of COVID-19 cases in Jingzhou City from January 1 to March 12, 2020 were collected. Trend surface analysis, spatial autocorrelation and spatial-temporal scanning analysis were conducted to understand the spatial-temporal distribution of COVID-19 at town (street) level in Jingzhou City, and the spatial-temporal clustering characteristics of local cases and imported cases were compared. Results • Trend surface analysis showed that the incidence rate of COVID-19 in Jingzhou City was slightly "U" from west to east, slightly higher in the east, and inverted "U" from south to north, slightly higher in the south. Global autocorrelation showed that the incidence rate of COVID-19 in Jingzhou City was positively correlated (Moran's I=0.410, P=0.000). Local spatial autocorrelation analysis showed that the highly clustered areas and hot spot areas were mainly in Shashi District, Jingzhou District and the main urban area of Honghu City (Xindi Street) (P<0.05). Five clusters were found by spatial-temporal scanning of imported cases. The cluster time of the main cluster was from January 18 to February 3, 2020, and it was centered on Lianhe Street, covering 15 towns (streets) in Shashi District and Jingzhou District (LLR=174.944, RR=7.395, P=0.000). Five clusters were found by spatial-temporal scanning of local cases. The cluster time of the main cluster was from January 20 to February 24, 2020, which was located in Xindi Street, Honghu City (LLR=224.434, RR=16.133, P=0.000). Conclusion • Obvious spatialtemporal clustering of COVID-19 was found in Jingzhou City, and Shashi District, Jingzhou District and Honghu City were the most prevalent areas.
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Notoginseng (Sanqi), the root of Panax notoginseng (Burk.) F. H. Chen (Araliaceae), is one of the most valuable traditional Chinese medicines (TCM). It has been widely used in China with a long history for treatment of haemorrhage, edema, and cardiovascular disorders. Steamed P. notoginseng has been considered to have stronger therapeutic functions than raw P. notoginseng in the treatment of tumors, cardiovascular diseases, etc. Saponins are the principal chemical and pharmacological constituents in P. notoginseng. Thus, it is of great importance to determine the constituent saponins and determine any differences between fresh P. notoginseng and steamed P. notoginseng. We used a rapid and direct analytical method based on liquid extraction surface analysis combined with mass spectrometry (LESA-MS) to identify saponins in the xylem, phloem and cambium of fresh and steamed P. notoginseng root slices. The results revealed that ginsenosides Rg1, Rb1, Re, Rd, notoginsenoside R1 and their malonyl group versions were most abundant in fresh root slices, while in steamed slices ginsenosides Rg5, Rk1 and other minor polar components could be detected, and the relative content of large polar components was lower. The described method is fast, robust and sensitive and the process does not need traditional and cumbersome pretreatment such as crushing, extraction and separation. It is the first non-destructive study on the differences in saponins between fresh and steamed P. notoginseng root slices.
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Objective: To enrich small bioactive compounds from Mailuoning Injection factory effluene by polyether sulfoxide hollow fiber membrane. Methods: The retention rate of the common polymer (protein, tannin, starch, and pectin) and the permeability of the small molecule pharmacodynamic substance chlorogenic acid were the indicators, and the stop time and membrane type in ultrafiltration process were optimized. The temperature, pressure, and feed rate were investigated to determine the influence degree of each factor on the permeability and retention rate, and then the optimum process parameters of the ultrafiltration membrane process were optimized by using Box-Behnken design-response surface method. Results: The sequence of common polymer retention rate from high to low is: the influencing factor A (temperature), B (pressure), C (feed rate), and there was a negative correlation with the temperature. For the chlorogenic acid transmission rate, the influencing factor A (temperature) was larger than B (pressure), and C (feed rate) was lowest. There was a “∩” relationship between chlorogenic acid permeability and pressure at a certain temperature and rate. The results of optimized process were as follows: liquid temperature was 35 ℃, feed rate was 262 mL/min, and membrane pressure was 15.0 psi (1 psi = 6.895 kPa). The chlorogenic acid transmission rate was (91.470 ± 0.988)%, and polymer retention rate was (80.080 ± 2.296)%. The comprehensive score was (85.780 ± 1.641)% and RSD was 0.46%. There was a small difference between the two processes. Conclusion: Hollow fiber membrane, which is a sustainable and green resource utilization, has a good permeability for small bioactive compounds in wastewater, and has excellent retaining effect on common macromolecules.
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Objective: To optimize the preparation technology of phospholipid complex of Carthamus tinctorius (safflower) extract and investigate its permeability. Methods: On the basis of single factor experiment, the preparation process was optimized by using the response surface analysis method, taking the compound rate of phospholipid complex of safflower extract as the index. It was characterized by UV-vis absorption spectrum and infrared spectrum. The modified Franz diffusion cell was used to evaluate the membrane permeability of safflower extract and phospholipid complex of safflower extract with different drug-lipid ratios in vitro. Results: The optimum preparation technology of phospholipid complex of safflower extract was as follows: methanol was used as compound solvent, the concentration of safflower extract was 5.0 mg/mL, and the mass ratio of phospholipid to phospholipid was 1∶1, the reaction time was 1.5 h, and the reaction temperature was 55 ℃. The results of transmembrane experiment showed that the 24-hour cumulative permeability (Q24) of safflower extract phospholipid complex with drug-fat ratio of 2, 1, and 0.5 was (15.07 ± 1.24), (15.61 ± 0.92), (21.94 ± 1.54), and (21.05 ± 1.39) μg/cm2, respectively. Conclusion: The optimized preparation process is reasonable and feasible, and the phospholipid complex of safflower extract can obviously improve its membrane permeability.
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Objective To investigate the spatial correlation and spatial cluster pattern of hemorrhagic fever with renal syndrome (HFRS) in Jingzhou City,Hubei Province from 2013 to 2017.Methods The HFRS surveillance data during 2013-2017 were collected from China Disease Prevention and Control Information System.Software ArcGIS 10.3 was used to analyze the spatial distribution,and global autocorrelation analysis (Moran'sI) and hot spot analysis (Getis-Ord Gi) were used to analyze the spatial autocorrelation.Spatial cluster pattern was explored by trend surface analysis and directional distribution.Results In 2013-2017,the global Moran's I was 0.117 6 (P ＞ 0.05),0.349 8 (P ＜ 0.05),0.102 1 (P ＞ 0.05),0.276 3 (P ＜ 0.05),and 0.394 8 (P ＜ 0.05),respectively.The Getis-Ord Gi analysis showed that there were 7,8,8,8,15 hot areas with high incidence of HFRS during this period,respectively,which were part of townships in Jiangling County,Shashi District,Jianli County,and Honghu City.The cold spot area with low incidence of HFRS was only detected in 2015,and it was part of the township in Shashi District and Jingzhou District.The trend surface analysis showed that the inverted-U type curve could reflect the HFRS distribution from northern to southern,and it was also from eastern to western.The directional distribution showed that the HFRS cases were distributed in the north-central part of Jingzhou in 2013-2017,and they were inconsistent with the distribution of the Yangtze River system.Conclusions The incidence of HFRS has an obvious spatial clustering characteristic,and the areas at high risk are mainly in the north-central part of Jingzhou City.The spatial cluster pattern of HFRS has nothing to do with the Yangtze River system.
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Objective@#To analyze the spatial distribution and both hot and cold spots of incidence on Brucellosis in Gansu province from 2013 to 2018.@*Methods@#Based on data from the Infectious Disease Reporting Information System in China, data related to space-time distribution and both hot and cold spots of Brucellosis in Gansu province from 2013 to 2018 were analyzed, by using the ArcGIS 10.5 software and GeoDa 1.6 software.@*Results@#The trend surface analysis showed that the incidence of Brucellosis decreased gradually from the northern to southern parts with slightly higher in the west than in the east of Gansu. Global spatial autocorrelation analysis showed that the Moran’s I of Brucellosis in Gansu province from 2013 to 2018 were 0.242, 0.487, 0.424, 0.460, 0.427 and 0.468 (P<0.01), suggesting that the incidence of Brucellosis had spatial clustering features in Gansu province. Local global spatial autocorrelation analysis showed that the number of hot spots were declining in the eastern and north-central regions while the hot spots were increasing in the Hexi area (Wuwei, Zhangye, Jinchang and Jiuquan cities). The cold spots areas were mainly seen in the eastern, southeastern and south of central regions in Gansu province.@*Conclusions@#The incidence of Brucellosis showed obviously spatial clustering characteristics in Gansu province. The number of hot spots were decreasing in the eastern and north of central regions while the hot spots were increasing in the Hexi area, suggesting that the prevention and control measures for Brucellosis should be further strengthened in these areas.
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OBJECTIVE: To prepare amoxicillin enteric-coated tablets and study the in vitro release properties. METHODS: The drug-containing pellets were prepared by extrusion-spheronization process. Taking the cumulative release at 15 min as the response value, the optimization test was performed using the common rotation combination design and the optimal formulation was validated. The drug-containing pellets were coated with Eudragit L30D-55 to prepare enteric-coated pellets. The effects of different coating weight gains on the release characteristics of enteric-coated pellets, different amounts of plasticizer on the release characteristics of enteric-coated pellets and tablets, and different hardness of tablets on the release characteristics of enteric-coated tablets were investigated by single factor method. RESULTS: The optimal formulation of the drug-containing pellets determined by response surface analysis method included 5% of croscarmellose sodium, 1.2% of polyoxyethylene 35 castor oil and 1% hydroxypropyl cellulose. The predictive value of the cumulative release at 15 min was close to the measured value. The coating weight gain of Eudragit L30D-55 should be about 20%, the amount of plasticizer should be 30% of solid content of Eudragit L30D-55, and the hardness of tablets was (130 ± 20) N. CONCLUSION: It is reasonable and reliable to optimize the formulation of drug-containing pellets by response surface analysis method. The enteric-coated tablets have good delayed release effect, and this product has the feasibility of industrial production.
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Objective Two co-crystals of isonicotinic acid hydrazide(INH)-malonic acid and INH-glutaric acid were prepared.The formation mechanism and intermolecular interaction were studied. Methods Three-dimensional structure of 2 co-crystals were obtained though single crystal X-ray diffraction(SXRD), and intermolecular interaction was analyzed using Hirshfeld surface method. Results INH-malonic acid crystalized in stoichiometric ratio of 1:0.5,while INH-glutaric acid in 1:1.Two co-crystals maintain their stable arrangement in space by hydrogen bond and van der Waals force. Conclusion With the existence of pyridine ring and carbohydrazide group in INH,which mainter-molecular interaction in co-crystal can be directly and clearly revealed by Hirshfeld surface analysis.
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Objective To explore the relationship between social isolation ( SI) and relationship quality(RQ) of college couples at individual and matching level. Methods The SI and average RQ of 187 college couples were surveyed,and a quadratic polynomial regression with response surface analysis was used to conduct the cross-sectional study. Results The scores of SI were ( 1.81± 0.89) in males and ( 1.71 ± 0.80) in females,while the score of average RQ was ( 5.34 ± 0.89).SI had a negative linear correlation (male:r＝－0.21,P＜0.01; female:r＝－0.17,P＜0.05) and a U-shaped correlation (male:β＝0.163,P＜0.01;female:β＝0.186,P＜0.01) with RQ.When SI of the two partners was similar,their matching predicted RQ negatively (β＝－0.62,P＜0.01) and had a U-shaped correlation (β＝0.25,P＜0.01) with RQ,but when they were not,their matching only had a U-shaped correlation (β＝0.45,P＜0.01) with RQ.Conclusion Individ-uals in a relationship or couples may have higher RQ when SI is high.When the couple’s SI is quite differ-ent,the bigger the difference,the higher RQ might be.
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Os trabalhos disponíveis na literatura apresentam resultados divergentes da análise da composição química da superfície dos implantes comerciais, por empregarem diferentes técnicas. Considerando que esta propriedade influencia na osseointegração, os cirurgiões-dentistas precisam ter confiança nas informações obtidas na literatura e nas fornecidas pelos fabricantes. Quando a análise da superfície é feita de modo correto, é possível identificar diferenças positivas e negativas na composição química entre os implantes comerciais. O objetivo do presente trabalho foi apresentar resultados das análises da composição química da superfície de implantes comerciais produzidos no Brasil e importados, e sugerir procedimentos para estas análises. Os resultados mostraram que os implantes jateados são os que possuem maior probabilidade de terem contaminantes na superfície, e a análise da composição química usando EDS (energy dispersive x-ray spectroscopy) é a técnica que apresenta menor confiabilidade.
Published papers have shown divergent results regarding the chemical composition of commercially available dental implant surfaces due to different analytical techniques. Considering that this can infl uence the osseointegration process, dental practitioners need to be confi dent on literature and fabricant information. When surface analysis is correctly employed, it is possible to identify positive and negative aspects on several chemical characteristics. The aim of this paper is to present the outcomes of national and international dental implant surfaces and to suggest procedures accordingly. It was demonstrated that sandblasted surfaces are more prone to have contaminants, and that energy dispersive X-ray spectroscopy (EDS) is the technique presenting low reliability levels.
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Chemical Phenomena/methods , Chemistry Techniques, Analytical , Environmental Pollution/analysis , Dental ImplantsABSTRACT
Objective To evaluate Persicae Semen-Rhei Radix et Rhizoma (PS-RRR) of different compatibility of acute blood stasis rats blood rheology and blood coagulation function, and to reveale the effect of PS-RRR for promoting blood circulation to remove blood stasis effect scope, nature, and degree of interaction. Methods With ice water bath and injected adrenaline hydrochloride copy of acute blood stasis rats model, different ratio (0:1, 1:5, 2:5, 2:3, 1:1, 3:2, 5:2, 5:1, and 1:0) of different concentration of PS-RRR was given for later. Through the determination of whole blood viscosity (WBV), blood sedimentation (ESR), erythrocyte aggregation index (EAI), prothrombin time (PT), partial thrombin (APTT), fibrinogen (FIB) content of coagulation, thrombin time (TT), and the blood rheology of blood stasis rats was observed, the influence of the blood coagulation indexes. Then response surface analysis and multi-index comprehensive index method of PS-RRR different compatibility of promoting blood circulation was used to remove blood stasis effect comprehensive comparative analysis. Results The ratio of PS-RRR between 2:3 to 3:2 showed obvious synergy (strength of synergy: -0.8); In PS dose from 5.5-10 g and RRR dose from 2.1-5.8 g area showed the antagonism function (antagonism effect strength maximum: 0.6); While other percentage did not show obvious synergy or antagonism. Conclusion The results of reveal that scope, nature, and degree of PS-RRR for promoting blood circulation to remove blood stasis interaction effect, the and its prescriptions of traditional Chinese medicine (TCM) and clinical use of PS-RRR 1:1 is consistent with the highest frequency of conclusion. PS-RRR provides scientific basis for clinical applications.
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Objective To optimize the extraction process for the polysaccharide from fermented Cordyceps Sinensis powder with response surface methodology.Methods We selected the factors and levels on the basis of single factor experiment,and then designed the experiment with 3 factors and 3 levels based on the principle of Box-Behnken's design.Results The effect of the factors of extraction temperature,time and solid-liquid ratio on extraction ratio was in decreasing sequence.The optimal extraction technology obtained through the classical analysis was as follows:extraction temperature at 95 ℃,the ratio of solid to liquid being 1 ∶ 21,and extraction for 73 min.Under this condition the theoretical extraction rate was 4.31％ and the actual extraction rate was (4.20 ± 0.1)％.Conclusion The obtained values agree with the predicted values of the mathematic models,and the Box-Behnken experimental design is suitable for optimizing the extraction of the polysaccharide from fermented Cordyceps Sinensis powder.
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Objective: Response surface analysis and regulating Donnan effect methodology were used to optimize the matrine concentration by nanofiltration techonology. Methods: On the basis of single factor experiment results, molecular weight cut-off (MWCO) of nanofiltration membrane, concentration and pH were selected as influencing factors to evaluate the retention rate of matrine and total alkaloids with Box-Behnken central composite experiment design, and then, the optimal concentration parameters were calculated in the conditions of pH 6-7 to regulate Donnan effect between alkaloids and nanofiltration membrane. Results: The retention rate of matrine was of positive relevance with the ethanol concentration. The optimal concentration parameters were as follows: cutting off molecular weight of 150, pH of 6.19, concentration of 204.3 μg/mL, ethanol concentration of 15%, the retention rate of matrine and total alkaloids were 94.41% and 97.63%, respectively. Conclusion: The combination of ethanol regulation Donnan effect and response surface analysis can well optimize the concentration process of S. flavescens extract by nanofiltration, and the results provide the references for nanofiltration concentration for heat-sensitive Chinese materia medicia.
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Objective To observe the patients hemodynamic reactions to the different stimula-tions under different blood concentrations of propofol with remifentanil.Exerting the response surface methodology,the half of the maximum effective concentration of propofol and the interaction index of propofol with remifentanil were calculated.Methods A total of 120 patients for scheduled abdominal surgery,randomly divided into 12 groups(n = 10).TCI 12 different concentration combinations of propofol with remifentanil,also the the hemodynamic reactions to harmful stimulations of intubation and incising were observed.The data were analyzed by responding surface analysis.Results The in-teraction index of propofol and remifentanil under intubation was 0.523 0±0.223 7,that under inci-sing 0.361 3±0.148 4,half of the maximum effective concentration of propofol for intutation and in-cising was (6.878 7 ± 1.832 1 ) μg/ml and (4.41 1 6 ± 0.902 5 ) μg/ml respectively. Conclusion Propofol and remifentanil have a synergistic inhibitory effect on harmful cardiovascular reaction among Chinese.During the endotracheal intubation,the requirements of half of the maximum effective concentration of propofol and intensity of the synergy with remifentanil are greater than those during the incising.
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This study aimed to optimize the ultrasonic extraction of gardenia oils from Gardenia jasminoides Ellis.by response surface analysis methodology (RSM).The duration of extraction,ratio of liquid to materials and extracting times were selected as impact factors based on single-factor experiment.RSM was adopted to learn the effects of the three factors on the extraction rate of Gardenia oil from Gardeniajasminoides Ellis.As a result,it was found that the duration of extraction was 28.7 min,while the ratio of liquid to materials was 11.62:1,and the number of extracting times were 3.36.Under this extracting condition,the average extraction rate of the oil was 13.5％ according to three validation experiments,fitting the predicted value well.In conclusion,it was demonstrated that the ultrasonic extraction method effectively improved the extraction rate of gardenia oil,providing a certain basis for the development and utilization of gardenia oil.
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Objective:To optimize the extraction process of total flavonoids in Gynostemma pentaphyllum by the method of response surface analysis ( RSM) . Methods: Based on the choice of factors and levels according to the results of single factor test, Box-Be-hnken response surface experiment was designed with the extraction rate of total flavonoids as the index to obtaln the best operation con-ditions and two equations of the response surface model. Results: The optimal extraction conditions of total flavonoids in Gynostemma pentaphyllum were as follows:the volume fraction of ethanol was 71%, the ratio of solid to liquid was 1∶14, and the ultrasonic time was 32 min. Under the conditions, the model predictive value of extraction rate of total flavonoids in Gynostemma pentaphyllum was 4. 676%, and the extraction rate in the verification test was 4. 641%. Conclusion:The fit of the regression model is good, and the ex-traction technology is feasible and reliable.
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Objective To investigate the spatial distribution and growing trend of 438 human infection with the H7N9 avian influenza virus in mainland China,and to provide evidence for developing scientific prevention and control strategies.Methods 438 human infection with the avian influenza A (H7N9) cases from February 2013 to May 2014 in mainland China were studied and data collected to establish a database for the development of geographic information system.Trend surface analysis and spatial autocorrelation analysis were used to study the spatial distribution.Descriptive epidemiological method was utilized to analyze the demographic characteristic.Results From June 2013 to May 2014,cases had an overall national increase,but significantly decreasing in Shanghai.A trend surface was established for human infection with avian influenza A (H7N9) in the mainland of China,showing that the incidence was increasing obviously from north to south and the line slope declined from west to east.Distribution pattern of the cases varied within different time series and regional levels.The overall Moran' s I coefficient of the provincial level from February to May in 2013 and the coefficient of the city level from June 2013 to May 2014 were 0.144 718 and 0.117 468,respectively,with the differences statistically significant (P＜0.05).According to the analysis of the local autocorrelation and hot spot,northern Zhejiang and southern Guangdong showed high spatial clusters of human infection with avian influenza A(H7N9) (Z＞2.58).Conclusion From February 2013 to May 2014,the spatial correlation at the provincial level decreased.However,the spatial correlation and the numbers of hot spots at the city level were both increasing.Effective measures should be taken accordingly,following the distributive characteristics.
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Objective To study the geographical distribution of the HIV/AIDS epidemic in C city .Methods Based on the theory of multiple regression analysis ,trend surface regression mathematical model was constructed .The latitude and longitude coordinates of different districts and data of HIV/AIDS were collected in the model and the results by ArcGIS software were got ,the trend sur-face analysis chart was drawed at last .Results HIV/AIDS infection rates trend surface regression mathematical model of C city was statistically significant difference(P< 0 .05) ,its goodness-of-fit was 53 .18% .Regions exsisted abnormal residual value and should be the paid attention to explore protective or risk factors in these regions .Conclusion The method can be used in the analy-sis of C city HIV/AIDS epidemic systematic variation in the geographic distribution and local district ,and provide some clues for the local epidemic prevention and controlling of HIV/AIDS .
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Introduction: Endodontic sealer residues on dentinal surface have negative effects on adhesion of adhesives system and/or can cause discoloration of the dental crown. Objective: To evaluate the efficacy of 95% ethanol in removal of residues of epoxy-based (AH Plus), methacrylate-based (Epiphany SE) or calcium-based (Sealapex) sealers on dentinal surface. Material and methods: Thirty-two bovine incisor dental crown fragments (0.5 mm x 0.5 mm) were treated with 17% EDTA and 2.5% NaOCl. The specimens were divided into three experimental groups (n = 10): G1 (AH Plus), G2 (Epiphany SE) and G3 (Sealapex). In each group was applied a coating of one endodontic sealer type and were left undisturbed for 5 minutes. After this period, the specimens were cleaned with 95% ethanol. The control group was composed by two specimens that did not receive any sealer or cleaning treatment. The sealer residues persistence after cleaning with 95% ethanol was evaluated by scanning electron microscopy (x500) and a score system was applied. Data obtained were analyzed by Kruskal-Wallis and Dunn tests (α = 5%). Results: Moderate amount of endodontic sealer residues were observed in all groups, regardless of the endodontic sealer compositions. G1, G2 and G3 presented similar amount of sealer residues on dentinal surface after cleaning with 95% ethanol (p > 0.05). Conclusion: 95% ethanol was inefficiency to remove completely AH Plus, Epiphany SE and Sealapex residues of sealer-contaminated dentin.