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Effect of structural variation in biomass-derived nonfluorinated ionic liquids electrolytes on the performance of supercapacitors

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Journal of Energy Chemistry 2022年第6期31卷 174-184,I0005页

作者： Inayat Ali Khan Yong-Lei Wang Faiz Ullah Shah Chemistry of Interfaces.Lulea University of Technology.SE-97187 Luled Sweden Department of Materials and Environmental Chemistry.Arrhenius Laboratory.Stockholm University.SE-10691Stockholm.Sweden

There is a growing interest in sustainable and high performance supercapacitors(SCs) operating at elevated temperatures as they are highly demanded in heat-durable electronics. Here, we present a biomass-derived nonfluorinated ionic liquid(IL) [P_(4444)][HFuA] and its structural analogue [P_(4444)][TpA]as electrolytes for supercapacitors comprising multiwall carbon nanotubes and activated charcoal(MWCNTs/AC) mixed carbon composite electrodes. A detailed investigation of the effect of scan rate, temperature, potential window and orientation of ions on the electrodes surfaces is performed. The supercapacitors exhibited relatively lower specific capacitance for both [P_(4444)][HFuA] and [P_(4444)][TpA] ILs at room temperature. However, the specific capacitance has significantly increased with an increase in temperature and potential window. The equivalent serie resistances of the SCs is deceased with increasing temperatures, which is a result of improved ionic conductivities of the IL electrolytes. In CV cycling at60 °C, the capacitor with [P_(4444)][HFuA] IL-based electrolyte retained about 90% of its initial capacitance,while the capacitor with [P_(4444)][TpA] IL-based electrolyte retained about 83% of its initial *** computations revealed that the aromatic [FuA]^(-) and [TpA]^(-) anions displayed perpendicular distribution that can effectively neutralize charges on the carbon surfaces. However, the [HFuA]-anion exhibited somewhat tilted configurations on the carbon electrode surfaces, contributing to their outstanding capacitive performance in electrochemical devices.

关键词： Biomass Ionic liquids Carbon electrodes Supercapacitors molecular dynamic simulations

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The putative propeptide of MycP1 in mycobacterial type VII secretion system does not inhibit protease activity but improves protein stability

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Protein & Cell 2013年第12期4卷 921-931页

作者： Demeng Sun Qing Liu Yao He Chengliang Wang Fangming Wu Changlin Tian Jianye Zang National Laboratory for Physical Science at the Microscale and School of Life Sciences University of Science and Technology of ChinaHefei 230026China High Magnetic Field Laboratory Chinese Academy of SciencesHefei 230031China

Mycosin-1 protease(MycP1)is a serine protease anchored to the inner membrane of Mycobacterium tuberculosis,and is essential in virulence factor secretion through the ESX-1 type VII secretion system(T7SS).Bacterial physiology studies demonstrated that MycP1 plays a dual role in the regulation of ESX-1 secretion and virulence,primarily through cleavage of its secretion substrate ***1 contains a putative N-terminal inhibitory propeptide and a catalytic triad of Asp-His-Ser,classic hallmarks of a sub-tilase family serine *** MycP1 propeptide was previously reported to be initially inactive and activated after prolonged *** this study,we have deter-mined crystal structures of MycP1 with(MycP124-422)and without(MycP1^(63-422))the propeptide,and conducted EspB cleavage assays using the two *** high struc-tural similarity was observed in the two crystal ***,protease assays demonstrated positive EspB cleavage for both proteins,indicating that the putative propeptide does not inhibit protease ***-lar dynamic simulations showed higher rigidity in regions guarding the entrance to the catalytic site in MycP124-422 than in MycP1^(63-422),suggesting that the putative propeptide might contribute to the conformational stability of the active site cleft and surrounding regions.

关键词： type VII ESX-1 secretion system serine protease propeptide crystal structure EspB cleavage molecular dynamic simulations

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Luteolin attenuates diabetic nephropathy via inhibition of metalloenzymes in rats

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Asian Pacific Journal of Tropical Biomedicine 2023年第12期13卷 507-520,I0002,I0003页

作者： R.B.Daude Rajendra Bhadane J.S.Shah Department of Pharmacy Government PolytechnicJalgaon-425001MaharashtraIndia Structural Bioinformatics Laboratory Faculty of Science and EngineeringBiochemistryAbo Akademi UniversityFI-20520 TurkuFinland Pharmaceutical Sciences Laboratory Faculty of Science and EngineeringPharmacyÅbo Akademi UniversityFI-20520 TurkuFinland Institute of Biomedicine Research Unit for Infection and ImmunityUniversity of TurkuFI-20520 TurkuFinland Department of Pharmacology Institute of PharmacyNirma UniversityAhmedabad-382481GujratIndia

Objective:To investigate the renoprotective effects of luteolin on diabetes in ***:One week after administration of streptozotocin 55 mg/kg intraperitoneally,rats were given 25,50,and 75 mg/kg/day of luteolin orally for another eight *** the end of the experiment,body weight,blood glucose level,biochemical parameters for renal function(serum creatinine,blood urea nitrogen,uric acid,serum albumin,and total protein),kidney histology,matrix metalloproteinase(MMP)-2,MMP-9,and histone deacetylase 2(HDAC-2)expression,and malondialdehyde,myeloperoxidase,and hydroxyproline content in renal tissue were *** glucose-induced damage using NRK-52E cell line was studied to evaluate cell viability and metalloenzyme ***,in silico studies including docking and molecular dynamics simulations were ***:MMP-2,MMP-9,and HDAC-2 expressions were significantly increased in high glucose-induced NRK-52E cells and the renal tissue of diabetic ***,these changes were reversed by luteolin at the administered ***,luteolin significantly reduced oxidative stress,inflammation,and fibrosis,as well as improved biochemical parameters in diabetic ***,luteolin at the examined doses markedly alleviated diabetes-induced histopathological changes in renal ***:Luteolin effectively attenuates streptozotocin-induced diabetic nephropathy in rats by inhibiting MMP-2,MMP-9,and HDAC-2 expression,and reducing oxidative stress and inflammation.

关键词： MMPs HDAC-2 Luteolin NRK-52E Diabetic nephropathy Docking molecular dynamic simulations

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Target specificity of selective bioactive compounds in blocking α-dystroglycan receptor to suppress Lassa virus infection: an in silico approach

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The Journal of Biomedical Research 2021年第6期35卷 459-473页

作者： Adittya Arefin Tanzila Ismail Ema Tamnia Islam MdSaddam Hossen Tariqul Islam Salauddin Al Azad MdNasir Uddin Badal MdAminul Islam Partha Biswas Nafee Ul Alam Enayetul Islam Maliha Anjum Afsana Masud MdShaikh Kamran Ahsab Rahman Parag Kumar Paul Wolfson Institute for Biomedical Research Division of MedicineUniversity College LondonLondon WC1E6AEUK Department of Biochemistry and Microbiology North South UniversityDhaka 1229Bangladesh Faculty of Life Sciences and Medicine Zhejiang Sci-Tech UniversityHangzhouZhejiang 310018China Faculty of Pharmacy International Islamic University MalaysiaKuantanPahang 25200Malaysia School of Biotechnology Jiangnan UniversityWuxiJiangsu 214122China Department of Biomedical Technology Tampere UniversityTampere 33014Finland Department of Genetic Engineering and Biotechnology Jashore University of Science and TechnologyJashore 7408Bangladesh Department of Genetic Engineering and Biotechnology University of ChittagongChittagong 4331Bangladesh Applied Statistics and Data Science Jahangirnagar UniversityDhaka 1342Bangladesh Department of Mathematics and Natural Sciences Brac UniversityDhaka 1212Bangladesh Department of Electrical and Electronic Engineering United International UniversityDhaka 1212Bangladesh.

Lassa hemorrhagic fever,caused by Lassa mammarenavirus(LASV)infection,accumulates up to 5000 deaths every ***,there is no vaccine available to combat this *** this study,a library of 200 bioactive compounds was virtually screened to study their drug-likeness with the capacity to block theα-dystroglycan(α-DG)receptor and prevent LASV *** rigorous absorption,distribution,metabolism,and excretion(ADME)and quantitative structure-activity relationship(QSAR)profiling,molecular docking was conducted with the top ligands against theα-DG *** compounds chrysin,reticuline,and 3-caffeoylshikimic acid emerged as the top three ligands in terms of binding ***-docking analysis revealed that interactions with Arg76,Asn224,Ser259,and Lys302 amino acid residues of the receptor protein were important for the optimum binding affinity of *** dynamics simulation was performed comprehensively to study the stability of the protein-ligand ***-depth assessment of root-mean-square deviation(RMSD),root mean square fluctuation(RMSF),polar surface area(PSA),B-Factor,radius of gyration(Rg),solvent accessible surface area(SASA),and molecular surface area(MolSA)values of the protein-ligand complexes affirmed that the candidates with the best binding affinity formed the most stable protein-ligand *** authenticate the potentialities of the ligands as target-specific drugs,an in vivo study is underway in real time as the continuation of the research.

关键词： LASV infection α-dystroglycan receptor bioactive compounds target specificity molecular docking molecular dynamic simulations

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Investigations about the Atomic Structure and Mechanical Behavior of Metallic Glasses after Melt Hydrogenation

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Journal of Harbin Institute of Technology(New Series) 2020年第3期27卷 189-195页

作者： Binbin Wang Yanqing Su Liangshun Luo Liang Wang Ruirun Chen Jingjie Guo Hengzhi Fu National Key Laboratory for Precision Hot Processing of Metals School of Materials Science and EngineeringHarbin Institute of TechnologyHarbin 150001China

“Hydrogen in metallic glasses”has become a popular topic for material scientists,yet few studies focus on the atomic⁃scale ***,by utilizing molecular dynamic simulations,the changes on the atomic structure of Cu50Zr50 metallic glasses after melt hydrogenation were systematically analyzed,with the aim of understanding the differences of mechanical behavior between these amorphous *** simulated analyses indicate that the hydrogenated samples become more compact than the H⁃free one,but the fraction of the dominant coordination polyhedra with higher degree of local fivefold symmetry significantly decreases accompanied by the addition of H ***,melt hydrogenation can induce much more local“soft spots”in metallic glasses to alleviate the degree of strain localization during deformation,i.e.,it has a positive influence on the deformability of glassy alloys in agreement with experimental results.

关键词： amorphous alloys molecular dynamic simulations atomic structure deformation melt hydrogenation

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molecular models of different states of the human multidrug resistance protein 4(MRP4/ABCC4)

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Journal of Chinese Pharmaceutical Sciences 2016年第6期25卷 428-437页

作者：陈亚金宏威张亮仁刘振明北京大学医学部天然药物及仿生药物国家重点实验室北京100191

ATP-binding cassette（ABC） transporter multidrug resistance protein 4（MRP4, ABCC4） is involved in multidrug resistance（MDR）, which is an increasing challenge to the treatment of cancers and infections. MRP4 is overexpressed in several types of cancers, and MRP4 inhibition shows striking effects against cancer progression and drug resistance. However, the structural knowledge of this protein remains unclear due to lack of an MRP4 X-ray structure, and homology modeling approach is an effective way to obtain three-dimensional structure of MRP4. We constructed three molecular models of human MRP4 mainly based on the inward facing Caenorhabditis elegans P-glycoprotein（P-gp）, the Thermotoga maritima heterodimeric ABC transporter TM287-TM288（TM287/288） and the outward facing Staphylococcus aureus Sav1866 crystal structures, which represented substrate uptake, transport and release state, respectively. The structures were further energy minimized and optimized by molecular dynamic simulations（MDS）. All the models were validated by various tools and servers, and the results showed that the quality of the models was reasonable and acceptable. These MRP4 models could be used as working tools for experimental studies on the structure and functions of MRP4 and designing more specific membrane transport modulating agents（MTMA）.

关键词： MRP4 Homology modeling molecular dynamic simulations

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Quantification of the stiffness and strength of cadherin ectodomain binding with different ions

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Theoretical & Applied Mechanics Letters 2014年第3期4卷 55-60页

作者： Zhiyang Xu Dechang Li Baohua Ji Biomechanics and Biomaterials Laboratory Department of Applied MechanicsBeijing Institute of Technology

The stiffness and strength of extracellular （EC） region of cadherin are proposed to be two important mechanical properties both for cadherin as a mechanotransductor and for the formation of cell-cell adhesion. In this study, we quantitatively characterized the stiffness and strength of EC structure when it binds with different types of ions by molecular dynamics simulations. Resuits show that EC structure exhibits a rod-like shape with high stiffness and strength when it binds with the bivalent ions of calcium or magnesium. However, it switches to a soft and collapsed conformation when it binds with the monova- lent ions of sodium or potassium. This study sheds light on the important role of the bivalent ions of calcium in the physiological function of EC.

关键词： cell-cell adhesion cadherin stiffness strength molecular dynamic simulations

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Quantification of the stiffness and strength of cadherin ectodomain binding with different ions

Quantification of the stiffness and strength of cadherin ect...

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北京力学会第20届学术年会

作者： Zhiyang Xu Dechang Li Baohua Ji Biomechanics and Biomaterials Laboratory Department ofApplied MechanicsBeijing Institute of Technology

Cadherins,regulated by calcium ions,constitute one of the most important families of molecules involved in cell-cell *** stiffness and strength of extracellular region of cadherin (EC) are proposed to be two important mechanical properties for cadherin as a mechanotransductor and for the formation of cell-cell *** this study,we quantitatively characterized the stiffness and strength of EC structure when it binds with different types of ions using molecular dynamics *** results showed that EC structure exhibits a rod-like shape with high stiffness and strength when it binds with the bivalent ions calcium or ***,it switches to a soft and collapsed conformation when it binds with the monovalent ions sodium or *** study shed light on the important role of the bivalent ions calcium in the physiological function of EC.

关键词： Cell-cell adhesion Cadherin Stiffness Strength molecular dynamic simulations

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Essential Role of E106 in the Proton-Coupled Electron Transfer in Human Ribonucleotide Reductase M2 Subunit

Essential Role of E106 in the Proton-Coupled Electron Transf...

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中国病理生理学会第十三届肿瘤、第十四届免疫专业委员会学术会议

作者： Xinhuan Chen 1,Zhijian Xu 2,Hongchuan Liu 2,Lingna Zhang 1,Baoen Chen 2, Lijun Zhu 1,Cai-Guang Yang 2,Weiliang Zhu 2,Jimin Shao 1 Department of Pathology and Pathophysiology,Zhejiang University School of Medicine,Hangzhou 310058,P.R.China.2 Shanghai Institute of Materia Medica, Chinese Academy of Sciences,Shanghai 201203,P.R.China.

Aim:Human ribonucleotide reductase(hRR) converts ribonucleotides to deoxyribonucleotides for DNA synthesis and promotes cell *** small subunit M2(hRRM2) has been associated with cancer development and therefore is an important target for anticancer *** understand the underlying mechanism of the proton-coupled electron transfer(PCET),which is the fundamental function of

关键词： Human ribonucleotide reductase M2 subunit(hRRM2) El06 Protoncoupled electron transfer(PCET) X-ray crystal structures molecular dynamic simulations

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