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In silico screening of Chinese herbal medicines with the potential to directly inhibit 2019 novel coronavirus

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Journal of Integrative Medicine 2020年第2期18卷 152-158页

作者： deng-hai Zhang Kun-lun Wu Xue Zhang Sheng-qiong deng Bin Peng Shanghai Health Commission Key Lab of Artificial Intelligence(AI)-Based Management of Inflammation and Chronic Diseases Sino-French Cooperative Central LabShanghaiPudong Gongli HospitalSecondary Military Medical UniversityShanghai 200135China Department of Traditional Chinese Medicine Shanghai Pudong Gongli HospitalSecondary Military Medical UniversityShanghai 200135China Department of Research Affair Management Shanghai Pudong Gongli HospitalSecondary Military Medical UniversityShanghai 200135China

Objective: In this study we execute a rational screen to identify Chinese medical herbs that are commonly used in treating viral respiratory infections and also contain compounds that might directly inhibit 2019 novel coronavirus(2019-nCoV), an ongoing novel coronavirus that causes ***: There were two main steps in the screening process. In the first step we conducted a literature search for natural compounds that had been biologically confirmed as against sever acute respiratory syndrome coronavirus or Middle East respiratory syndrome coronavirus. Resulting compounds were cross-checked for listing in the Traditional Chinese Medicine Systems Pharmacology *** meeting both requirements were subjected to absorption, distribution, metabolism and excretion(ADME) evaluation to verify that oral administration would be effective. Next, a docking analysis was used to test whether the compound had the potential for direct 2019-nCoV protein *** the second step we searched Chinese herbal databases to identify plants containing the selected compounds. Plants containing 2 or more of the compounds identified in our screen were then checked against the catalogue for classic herbal usage. Finally, network pharmacology analysis was used to predict the general in vivo effects of each selected ***: Of the natural compounds screened, 13 that exist in traditional Chinese medicines were also found to have potential anti-2019-nCoV activity. Further, 125 Chinese herbs were found to contain 2 or more of these 13 compounds. Of these 125 herbs, 26 are classically catalogued as treating viral respiratory infections. Network pharmacology analysis predicted that the general in vivo roles of these26 herbal plants were related to regulating viral infection, immune/inflammation reactions and hypoxia ***: Chinese herbal treatments classically used for treating viral respiratory infection might contain direct anti-2019-nCoV compounds.

关键词： 2019-nCoV Wuhan coronavirus Drugs Chinese herbal Pneumonia Natural compounds Molecular docking Network pharmacology

Effect of Biochar as Reductant on Magnetizing-roasting Behavior of Pyrite Cinder

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Journal of Iron and Steel Research International 2015年第5期22卷 371-376页

作者： Xiao-hui FAN qiong deng Min GAN Hai-bo WANG School of Minerals Processing and Bioengineering Central South University

The effect of biochar substituted for anthracite as reductant on magnetizing-roasting pyrite cinder was in- vestigated. The key of magnetizing-roasting is the gasification reaction between reductants and CO2. Since biochar could react with CO2 more rapidly at lower temperature, the reactivity of biochar is better than that of anthracite. The gasification of biochar could produce reducing condition of φco/（φco--φco2 ） about 10 %- 20 % between 700-- 800 ℃, which is in accord with the atmosphere and temperature of Fe2 O3 reduction. So it is beneficial to the reduc- tion of iron mineral of pyrite cinder. Compared with anthracite, bioehar could decrease the roasting temperature from 825 to 750 ℃ and roasting time from 20 to 15 min, which shows that a better effect of magnetization could be ob- tained in the condition of lower temperature and shorter time. Using biochar as reductant, iron concentrate extracted from pyrite cinder as about 64% iron grade could be produced, and the recovery is over 90% under the condition of above 90% grinding particle less than 0. 045 mm and magnetic intensity of 0. 124--0. 194 T.

关键词： pyrite cinders biochar magnetizing roasting conversion rate

Molecular dynamics study on mechanical behaviors of Ti/Ni nanolaminate with a pre-existing void

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Nano Materials Science 2022年第2期4卷 113-125页

作者： Mengjia Su qiong deng Lanting Liu Lianyang Chen He He Yinggang Miao Joint International Research Laboratory of Impact Dynamics and Its Engineering Applications School of AeronauticsNorthwestern Polytechnical UniversityXi'anShaanxi 710072China

Metallic nanolaminated materials possess excellent mechanical properties due to their unique modulation structures and interfacial ***,how microdefects affect their mechanical properties is still *** evaluate the influences of void location(in the crystalline layer and the Ti/Ni interface),void diameter(d)and thickness of the intermediate layer(h)on overall tensile behaviors,various types of defective Ti/Ni nanolaminates with pre-existing void are established by the molecular dynamics method in this *** results indicate that the strength and plastic deformation mechanisms are strongly dependent on those *** stresses of Ti/Ni nanolaminates decrease distinctly with increasing void diameter,while peak stresses with a void in the crystalline layer decrease with increasing d/*** void locations lead eventually to disparate initial plastic deformation carriers around the void,and various evolutions in the microstructure of the defective Ti/Ni *** Ti/Ni interface plays a significant role in the tensile *** semi-coherent interface impedes new grains and lattice dislocations from passing across the interface,while the incoherent interface facilitates dislocations generating and sliding along the interface,and absorbs the dislocations moving to the *** results also indicate that the strain rate significantly affects the evolution of the microstructure and the tensile properties of defective Ti/Ni nanolaminates.

关键词： Defective Ti/Ni nanolaminate Pre-existing void Interface Tensile behaviors Molecular dynamics

Plastic deformation mechanism transition of Ti/Ni nanolaminate with pre-existing crack:Molecular dynamics study

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Chinese Physics B 2020年第11期29卷 427-438页

作者： Meng-Jia Su qiong deng Min-Rong An Lan-Ting Liu Fundamental Science on Aircraft Structural Mechanics and Strength Laboratory Northwestern Polytechnical UniversityXi’an 710072China School of Aeronautics Northwestern Polytechnical UniversityXi’an 710072China College of Materials Science and Engineering Xi’an Shiyou UniversityXi’an 710065China

Tensile behaviors of Ti/Ni nanolaminate with model-I crack are investigated by molecular dynamics *** Ti/Ni nanolaminates with center crack either in Ti layer or in Ni layer under different loading directions are utilized to systematically study the mechanical performance of the cracked *** results indicate that pre-existing crack dramatically changes the plastic deformation mechanism of the Ti/Ni *** the initial plastic deformation originating from the interface or weak Ti layer of the crack-free samples,the plastic behavior of cracked Ti/Ni nanolaminate first occurs at the crack tip due to the local stress *** plastic deformation is dominated by the interaction between the crack and *** Ti/Ni interface not only impedes the movement of the initial plastic deformation carriers(dislocation,slip band,and deformation twinning)from the crack tip,but also promotes the movement of interfacial dislocations in the tension *** evolution analysis further confirms that the plastic deformation mechanism transition is ascribed to the orientation-dependent tensile behavior at the crack tip,which is intrinsically attributed to the anisotropy of the certain crystal structure and loading direction of the cracked Ti/Ni *** addition,by analyzing the effects of different plastic deformation carriers on crack propagation in specific crystal,it can be discovered that the interfacial dislocations moving towards the crack tip can further promote the crack growth.

关键词： molecular dynamics Ti/Ni nanolaminate plastic deformation mechanisms crack propagation

Anisotropic plasticity of nanocrystalline Ti:A molecular dynamics simulation

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Chinese Physics B 2020年第4期29卷 368-378页

作者： Minrong An Mengjia Su qiong deng Haiyang Song Chen Wang Yu Shang College of Materials Science and Engineering Xi'an Shiyou UniversityXi'an 710065China Fundamental Science on Aircraft Structural Mechanics and Strength Laboratory Northwestern Polytechnical UniversityXi'an 710072China

Using molecular dynamics simulations,the plastic deformation behavior of nanocrytalline Ti has been investigated under tension and compression normal to the{0001},{1010},and{1210}*** results indicate that the plastic deformation strongly depends on crystal orientation and loading *** tension normal to basal plane,the deformation mechanism is mainly the grain reorientation and the subsequent deformation *** compression,the transformation of hexagonal-close packed(HCP)-Ti to face-centered cubic(FCC)-Ti dominates the *** loading is normal to the prismatic planes(both{1010}and{1210}),the deformation mechanism is primarily the phase transformation among HCP,body-centered cubic(BCC),and FCC structures,regardless of loading *** orientation relations(OR)of{0001}HCP||{111}FCC andHCP||FCC,and{1010}HCP||{110}FCC andHCP||FCC between the HCP and FCC phases have been observed in the present *** the transformation of HCP→BCC→HCP,the OR is{0001}α1||{110}β||{1010}α2(HCP phase before the critical strain is defined as α1-Ti,BCC phase is defined as β-Ti,and the HCP phase after the critical strain is defined as α2-Ti).Energy evolution during the various loading processes further shows the plastic anisotropy of nanocrystalline Ti is determined by the stacking order of the *** results in the present work will promote the in-depth study of the plastic deformation mechanism of HCP materials.

关键词： molecular dynamics simulation nanocrystalline Ti anisotropic plasticity deformation mechanism

RNA interference reveals chloride channel 7 gene helps short-term hypersalinity stress resistance in Hong Kong oyster Crassostrea hongkongensis

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Journal of Oceanology and Limnology 2024年第4期42卷 1261-1271页

作者： Yeshao PENG Ziao CHEN qiong deng Zhen JIA Lingxin KONG Peng ZHU Youhou XU Zhicai SHE Guangxi Key Laboratory of Beibu Gulf Marine Biodiversity Conservation Pinglu Canal and Beibu Gulf Coastal Ecosystem Observation and Research Station of GuangxiCollege of Marine SciencesBeibu Gulf UniversityQinzhou 535011China

The chloride channel 7 gene(CLC 7)of the Hong Kong oyster Crassostrea hongkongensis was cloned and named ChCLC *** cDNA was 2572 bp in length,with a 5′non-coding region containing 25 bp,a 3′non-coding region containing 327 bp,and an open reading frame of 2298 *** 7 has 96.8%and 92.1%homology with CLC 7 of Crassostrea gigas and Crassostrea virginica,respectively,and it was clustered with CLC 7 of *** and ***-PCR showed that ChCLC 7 was expressed in all eight tissues,with the highest in adductor muscle and second in *** ChCLC 7 expression pattern in gill was altered significantly under high salinity stress with an overall upward and then downward *** RNA interference,the expression of ChCLC 7 and survival rate of oyster under high salinity stress was reduced significantly,and so did the concentration of hemolymph chloride ion in 48-96 h after RNA *** believed that ChCLC 7 could play an important role in osmoregulation of *** by regulating Cl^(-)*** study provided data for the analysis of molecular mechanism against oyster salinity stress.

关键词： Crassostrea hongkongensis chloride channel 7 salinity stress RNA interference

Balancing strength and plasticity of dual-phase amorphous/crystalline nanostructured Mg alloys

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Chinese Physics B 2020年第6期29卷 379-387页

作者： Jia-Yi Wang Hai-Yang Song Min-Rong An qiong deng and Yu-Long Li College of Material Science and Engineering Xi’an Shiyou UniversityXi’an 710065China School of Aeronautics Northwestern Polytechnical UniversityXi’an 710072China

The dual-phase amorphous/crystalline nanostructured model proves to be an effective method to improve the plasticity of Mg *** purpose of this paper is to explore an approach to improving the ductility and strength of Mg alloys at the same ***,the effect of amorphous phase strength,crystalline phase strength,and amorphous boundary(AB)spacing on the mechanical properties of dual-phase Mg alloys(DPMAs)under tensile loading are investigated by the molecular dynamics simulation *** results confirm that the strength of DPMA can be significantly improved while its excellent plasticity is maintained by adjusting the strength of the amorphous phase or crystalline phase and optimizing the AB *** the DPMA,when the amorphous phase(or crystalline phase)is strengthened to enhance its strength,the AB spacing should be increased(or reduced)to obtain superior plasticity at the same *** results also indicate that the DPMA containing high strength amorphous phase exhibits three different deformation modes during plastic deformation with the increase of AB *** research results will present a theoretical basis and early guidance for designing and developing the high-performance dual-phase hexagonal close-packed nanostructured metals.

关键词： dual-phase Mg alloy metallic glass mechanical property molecular dynamics simulation

Molecular dynamics study of coupled layer thickness and strain rate effect on tensile behaviors of Ti/Ni multilayered nanowires

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Chinese Physics B 2021年第9期30卷 400-411页

作者： Meng-Jia Su qiong deng Lan-Ting Liu Lian-Yang Chen Meng-Long Su Min-Rong An Fundamental Science on Aircraft Structural Mechanics and Strength Laboratory Northwestern Polytechnical UniversityXi'an 710072China School of Aeronautics Northwestern Polytechnical UniversityXi'an 710072China 1001 Factory of the Chinese People's Liberation Army Xi'an 710119China College of Materials Science and Engineering Xi'an Shiyou UniversityXi'an 710065China

Novel properties and applications of multilayered nanowires(MNWs)urge researchers to understand their mechanical behaviors *** the molecular dynamic simulation,tensile behaviors of Ti/Ni MNWs are investigated under a series of layer thickness values(1.31,2.34,and 7.17 nm)and strain rates(1.0×10^(8)s^(-1)≤ε≤5.0×10^(10)s^(-1)).The results demonstrate that deformation mechanisms of isopachous Ti/Ni MNWs are determined by the layer thickness and strain *** distinct strain rate regions in the tensile process can be discovered,which are small,intermediate,critical,and large strain rate *** the strain rate increases,the initial plastic behaviors transform from interface shear(the shortest sample)and grain reorientation(the longest sample)in small strain rate region to amorphization of crystalline structures(all samples)in large strain rate *** evolutions reveal that the disparate tensile behaviors are ascribed to the atomic fractions of different structures in small strain rate region,and only related to collapse of crystalline atoms in high strain rate region.A layer thickness-strain rate-dependent mechanism diagram is given to illustrate the couple effect on the plastic deformation mechanisms of the isopachous *** results also indicate that the modulation ratio significantly affects the tensile properties of unequal Ti/Ni MNWs,but barely affect the plastic deformation mechanisms of the *** observations from this work will promote theoretical researches and practical applications of Ti/Ni MNWs.

关键词： molecular dynamics Ti/Ni multilayered nanowires coupled layer thickness-strain rate effect plastic deformation mechanisms

Roasting oxidation behaviors of ReS_2 and MoS_2 in powdery rhenium-bearing, low-grade molybdenum concentrate

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Transactions of Nonferrous Metals Society of China 2019年第4期29卷 840-848页

作者： Xiao-hui FAN qiong deng Min GAN Xu-ling CHEN School of Minerals Processing and Bioengineering Central South UniversityChangsha 410083China

The oxidation roasting process of molybdenum concentrate has significant advantages in industrial ***,utilization of low-grade mineral has many problems because it is more complex than the standard *** this study,the oxidation behaviors of powdery rhenium-bearing low-grade molybdenum concentrate were investigated through thermodynamic calculation,roasting experiments,thermogravimetric analysis,and phase *** results obtained show that oxidation of MoS2 begins at 450℃,and MoO3 reacts with metal-oxide forming molybdate at 600℃.Finally,MoO3 can be dissolved in ammonia with a maximum content of approximately 80%.The volatile speed of Re was considerably slower than the oxidation speed of MoS2 because the nonvolatile products ReO2 and ReO3 were generated in reactions among MoS2,SO2,and *** final volatilization rate of Re was almost 70%.This study determined the problems related to the roasting of low-grade molybdenum concentrate,which lays the scientific foundations for subsequent enhancement of molybdenum and rhenium extraction.

关键词： low-grade molybdenum rhenium oxidation roasting thermodynamics phase evolution