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In Silico and in Vitro Analysis of Pyrazolone Derivatives against Zika Virus and Identification of Potential NS5 Methyltransferase Inhibitors by Molecular Docking

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Journal of Biosciences and Medicines 2024年第7期12卷 214-229页

作者： Luciene Soares Silva Tiago Soares Barbosa Maria Leonisa Sanchez-Nuñez Aldenise Mont Serrat Rosa da Silva Vitor Won-held Rabelo Leonardo dos Santos Corrêa Amorim Leonardo Alves Miceli Percilene Fazolin Vegi Alice Bernardino Helena Carla Castro Izabel Christina Nunes de Palmer Paixão Science and Biotechnology Graduate Program Department of Cellular and Molecular Biology Institute of Biology Fluminense Federal University Niteri Brazil Science and Biotechnology Graduate Program Department of Cellular and Molecular Biology Institute of Biology Fluminense Federal University Niterói Brazil Laboratory of Antibiotics Biochemistry Teaching and Molecular Modeling Institute of Biology Fluminense Federal University Niterói Brazil Laboratory of Organic Chemistry at the Institute of Chemistry Institute of Biology Fluminense Federal University Niterói Brazil

Zika virus (ZIKV), a mosquito-borne flavivirus, has been associated with benign infections for decades. However, it has become a public health concern due to its association with severe fetal and neurological complications. Although many efforts have been made to control ZIKV infection, approved vaccines or antiviral drugs are still lacking. Consequently, the development of new effective anti-ZIKV agents is urgently needed. In this context, we investigated the antiviral potential of pyrazolone derivatives against ZIKV replication using in silico and in vitro methods. The four pyrazolone derivatives evaluated (1a, 1b, 1c, and 1d) inhibited over 50% of ZIKV replication with low cytotoxicity. Among them, compound 1b exhibited the most potent activity (EC50 = 4.3 μM) and the highest selectivity (SI = 342). Mechanism of action studies indicated that these compounds act at early stages of virus replication, and compound 1b can also directly inactivate ZIKV particles. Molecular docking studies suggested that these compounds can bind to and block the activity of ZIKV NS5 methyltransferase. Finally, pharmacokinetic and toxicological predictions have reinforced the safety and drug-like profiles of these derivatives. In conclusion, the pyrazolone scaffold proved to be valuable for anti-ZIKV drug development, and the derivatives studied deserve further investigation.

关键词： Zika Pyrazolone NS5 Methyltransferase Antivirals

Melanoma development: stage-dependent cancer competence of the melanocytic lineage

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Signal Transduction and Targeted Therapy 2022年第1期7卷 13-14页

作者： manfred Kunz Department of Dermatology Venereology and AllergologyUniversity Medical Center LeipzigPhilipp-Rosenthal-Str.2304155 LeipzigGermany

In a recent article in Science,Baggiolini et al.^(1) showed that the transforming ability of the BRAFM6QQE oncogene for melanoma development depends on the stage of the transformed melanocyte lineage *** neural crest cells and melanoblasts are vulnerable to malignant transformation in a zebrafish model,melanocytes only developed small patches of nevus-like cells after BRARJ6QQE expression.

关键词： expression. al. melan

^(13)C analysis of cow tail hair and farm slurry can be used to implicitly distinguish between different dairy production systems

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Ecological Processes 2023年第1期12卷 98-109页

作者： Friederike Sieve Johannes Isselstein manfred Kayser Department of Crop Science Grassland ScienceGeorg-August University GöttingenVon-Siebold-Str.837075 GöttingenGermany Geo-Lab University of VechtaDriverstraße 2249377 VechtaGermany

Background Public interest in the way food is produced on the farm and processed along the food-production chain is *** analysis of isotopic signatures(^(13)C)in cow tail hair provides a method to reconstruct the dietary proportion of maize in cow *** on this,we further investigated whether there is a relationship between isotopic signatures in cow tail hair or farm slurry and the proportion of maize of the total utilized agricultural area per farm[%].We did an on-farm survey on 17 dairy farms in coastal Northwest Germany and collected cow tail hair from dairy cows and slurry samples on each *** farms differed in their feeding regime(C_(3) vs.C_(4) plants),their site conditions(sandy soil=‘Geestland’;organic soil=‘Peatland’;clayey soil=‘Marshland’),and in the area cultivated with maize as a proportion of the total utilized agricultural area per *** We found a positive relationship between δ^(13)C values in both cow tail hair and slurry and the annual dietary proportion of maize(R^(2)=0.67;and R^(2)=0.63).Furthermore,we confirmed that there was a relationship betweenδ^(13)C values in cow tail hair and area of maize as a proportion of the total utilized agricultural area per farm(R^(2)=0.69).Conclusion Our findings suggest a general applicability of using isotopic signatures(^(13)C)along a wide gradient of site conditions and productions systems in practice.

关键词： Stable isotopes Natural^(13)C abundance Environmental indicator Maize Dietary composition Traceability

Generation of a long-term daily gridded precipitation dataset for the rTjSj-Upper Indus Basin(UIB)through temporal Reconstruction,Correction I sag&Informed Regionalization-“ReCIR”

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International Soil and Water Conservation Research 2021年第3期9卷 445-460页

作者： Asim Jahangir Khan manfred Koch Department of Geohydraulics and Engineering Hydrology University of Kassel34125KasselGermany

This study attempted to generate a long-term(1961-2010)daily gridded precipitation dataset for the Upper Indus Basin(UIB)with orographic adjustments so as to generate realistic precipitation estimates,enabling hydrological and water resource investigations that can close the water balance,that is difficult,if not impossible to achieve with the currently available precipitation data products for the *** procedure includes temporal reconstruction of precipitation series at points where data were not recorded prior to the mid-nineties,followed by a regionalization of the precipitation series to a smaller scale across the basin(0.125°x 0.125°),while introducing adjustments for the orographic effect and changes in glacier *** reconstruction process involves interpolation of the precipitation at virtual locations of the current(1995-)dense observational network,followed by corrections for frequency and intensity and adjustments for temporal trends at these virtual *** data generated in this way were further validated for temporal and spatial representativeness through evaluation of SWAT-modelled streamflow responses against observed flows across the *** results show that the calibrated SWAT-simulated daily discharge at the basin outlet as well as at different sub-basin outlets,when forcing the model with the reconstructed precipitation of years 1973—1996,is almost identical to that when forcing it with the reference precipitation data(1997-2008).Finally,the spatial distribution pattern of the reconstructed(1961—1996)and reference(1997—2008)precipitation were also found consistent across the UIB,reflecting well the large-scale atmospheric-circulation pattern in the region.

关键词： Precipitation Temporal reconstruction Orographic correction factor(OCF) Soil and water assessment tool(SWAT) Glacier/water mass balance Upper indus basin(UIB)

What the genome of the leafy seadragon teaches us about rapid evolution of camouflage and adaptations to life in the kelp forest

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Science China(Life Sciences) 2023年第11期66卷 2692-2693页

作者： manfred Schartl Developmental Biochemistry BiocenterUniversity of WürzburgWürzburg 97074Germany The Xiphophorus Genetic Stock Center Texas State UniversitySan Marcos 78666USA

The leafy seadragon(Phycodurus eques)or Glauert’s seadragon is one of the most ornately camouflaged creatures on this *** is found in temperate South Australian waters,where its colouration and gossamer leaf-shaped appendages give it excellent camouflage on kelp-covered rocky *** seadragons are very poor swimmers and rely on their camouflage to avoid *** lengths up to 50 cm,they are relatively large compared with their next relatives,the pipefish.

关键词： dragon forest planet

Simulation Modeling of the Motion Control of a Two Degree of Freedom,Tendon Based,Parallel Manipulator in Operational Space Using MATLAB

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Journal of China University of Mining and Technology 2007年第2期17卷 179-183页

作者： HILLER manfred School of Mechanical Engineering University of Duisburg-EssenDuisburg 47058Germany

In this paper a dynamical model of a two degree of freedom,tendon based,parallel manipulator (TBPM) system is proposed. The motion control methods of the TBPM system were designed. Using MATLAB,the motion control simulation of this model TBPM system was implemented in preparation for actual experiments. The results of the simulation demonstrated that the response time of the system was in a reasonable range,the motion behavior of the platform was stable and the tension forces acting on the tendons were in a safe range and acceptable. Furthermore,the parameters of the controllers were optimized using MATLAB and better results for the time response were obtained.

关键词： tendon based parallel manipulator (TBPM) simulation MATLAB

EFFECT OF EXCESS ENTHALPY RELAXATION ON PERMEATION OF CO2 AND TOLUENE THROUGH PET FILM

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Chinese Journal of Polymer Science 1985年第1期3卷 56-62页

作者：柯毓才,Bischoff manfred Institute of Chemistry Academia Sinica Beijing Institute of Plastic Testing University Stuttgart West Germany

Structural change in an unoriented, amorphous PET film annealed at temperatures below Tgand the effect of excess enthalpy relaxation on permeation rates of CO2gas and toluene liquid intreated samples have been studied. The results suggest that the amount of excess enthalpy relaxa-tion as determined from the endothermic peak in Tginterval, the Tgand density all increase withannealing time, but the trans-conformation component of samples decreases. No change of struc-ture in the amorphous phase was found other than the normal densification of the molecular chainpacking or a reduction in free volume had occurred during the annealing regimes. Therefore, thepermeation rate of CO2gas in treated samples reduced. While the apparent permeation rate oftoluene liquid increased with annealing time because of a creation of extensive cracks at film surfacearising from both the increase in embrittlement of polymer and the swelling action of toluene liquidon treated samples.

关键词： heat OC EFFECT OF EXCESS ENTHALPY RELAXATION ON PERMEATION OF CO2 AND TOLUENE THROUGH PET FILM PET Figure CO

USERS′ PERCEPTION OF KOWLOON PARK, HONG KONG:VISITING PATTERNS AND SCENIC ASPECTS

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Chinese Geographical Science 2004年第3期14卷 269-275页

作者： WONG Koon-kwai manfred DOMROES Geography Department Hong Kong Baptist University Hong Kong P. R. ChinaGeography Department Mainz University 55099 Mainz Germany

Hong Kong is a hyper-dense city with 7x10(6) people living in an area of 1100km(2). One way to improve the livability of compacted and congested cities like Hong Kong is through the provision of urban parks, an aspect that has largely been under-researched. This study focuses on how users perceive and utilize various facilities in the Kowloon Park. The findings revealed that the Kowloon Park is one of the most preferred parks in Hong Kong for both local residents and tourists. Users were quite satisfied with the park's facilities. Notably, the most important component of an urban park is its greenery. This is followed by water elements, seating places, and facilities for various recreational activities. The improvements users would like to see in urban parks include good design and management, meeting users' needs, overcoming barriers to use, and providing a high quality and varied experience for different groups in the community. The findings of this study provide a good basis to address park management issues from the users' perspective. In particular, parks should provide easy access, encourage optimum usage and enable complimentary improvements to the environment.

关键词： urban park visiting pattern user perception urban park management

CGR3： A Golgi-Localized Protein Influencing Homogalacturonan Methylesterification

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Molecular Plant 2011年第5期4卷 832-844页

作者： Michael A. held Evan Be Starla Zemelis Saunia Withers Curtis Wilkerson Federica Brandizzi Great Lakes Bioenergy Research Center Michigan State University East Lansing MI 48824 USA MSU-DOE Plant Research Lab Michigan State University East Lansing MI 48824 USA Present address： Department of Chemistry and Biochemistry Ohio University Athens OH 45701 USA Department of Biochemistry and Molecuiar Biology Michigan State University East Lansing MI 48824 USA

Plant cell walls are complex structures that offer structural and mechanical support to plant cells and are ultimately responsible for plant architecture and form. Pectins are a large group of complex polysaccharides of the plant cell wall that are made in the Golgi and secreted to the wall. The methylesterification of pectins is believed to be an important factor for the dynamic properties of the cell wall. Here, we report on a protein of unknown function discovered using an extensive proteomics analysis of cotton Golgi. Through bioinformatic analyses, we identified the ortholog of such protein, here named cotton Golgi-related 3 （CGR3） in Arabidopsis and found that it shares conserved residues with S- adenosylmethionine methyltransferases. We established that CGR3 is localized at the Golgi apparatus and that the expression of the CGR3 gene is correlated with that of several cell wall biosynthetic genes, suggesting a possible role of the protein in pectin modifications. Consistent with this hypothesis, immunofluorescence microscopy with antibodies for homogalacturonan pectins （HG） indicated that the celt wails of cgr3 knockout mutants and plants overexpressing CGR3 are decreased and increased in HG methylesterification, respectively. Our results suggest that CGR3 plays a role in the methylesterification of homogalacturonan in Arabidopsis.

关键词： Golgi methyltransferase homogalacturonan pectin.