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New techniques and strategies in drug discovery

Chinese Chemical Letters 2020年第7期31卷 1695-1708页

作者： jintong du Jing Guo Dongwei Kang Zhihong Li Guan Wang Jianbing Wu Zhen Zhang Hao Fang Xuben Hou Zhangjian Huang Guobo Li Xiaoyun Lu Xinyong Liu Liang Ouyang Li Rao Peng Zhan Xiaojin Zhang Yihua Zhang Shandong Cancer Hospital and Institute Shandong First Medical University and Shandong Academy of Medical SciencesJi'nan 250117China School of Pharmacy Ji'nan UniversityGuangzhou 510632China Department of Medicinal Chemistry Key Laboratory of Chemical Biology(Ministry of Education)School of Pharmaceutical SciencesShandong UniversityJi'nan 250012China Department of Chemistry Jiangsu Key Laboratory of Drug Design and OptimizationChina Pharmaceutical UniversityNanjing 211198China Stare Key Laboratory of Biotherapy and Cancer Center West China Hospitaland Collaborative Innovation Center of BiotherapySichuan UniversityChengdu 610041China Stare Key Laboratory of Natural Medicines Jiangsu Key Laboratory of Drug Discovery for Metabolic DiseasesChina Pharmaceutical UniversityNanjing 210009China Key Laboratory of Drug Targeting and Drug Delivery System of Ministry of Education West China School of PharmacySichuan UniversityChengdu 610041China Key Laboratory of Pesticide&Chemical Biology(CCNU) Ministry of EducationDepartment of ChemistryCentral China Normal UniversityWuhan 430079China

Great success has been witnessed in last decades,some new techniques and strategies have been widely used in drug *** this roadmap,several representative techniques and strategies are highlighted to show recent advances in this filed.(A)A DOX protocol has been developed for accurate protein-ligand binding structure prediction,in which first principle method was used to rank the binding *** against crystal structures have found that DOX prediction achieved an impressive success rate of 99%,indicating significant improvement over molecular docking method.(B)Virtual target profiling is a compound-centric strategy enabling a parallel implementation of interrogating compounds against various targets in a single screen,which has been used in hit/lead identification,drug repositioning,and mechanism-of-action *** and emerging methods for virtual target profiling are briefly summarized herein.(C)Research on targeted autophagy to treat diseases has received encouraging ***,due to the complexity of autophagy and disease,experimental and in silico methods should be performed synergistically for the entire *** part focuses on in silico methods in autophagy research to promote their use in medicinal research.(D)Histone deacetylases(HDACs)play important roles in various biological functions through the deacetylation of lysine *** studies demonstrated that HDACs,which possess low deacetylase activities,exhibited more efficient defatty-acylase ***,we review the defatty-acylase activity of HDACs and describe examples for the design of isoform selective HDAC inhibitor.(E)The FDA approval of three kinase allosteric inhibitors and some others entering clinical study has spurred considerable interests in this targeted drug discovery area.(F)Recent advances are reviewed in structure-based design of novel antiviral agents to combat drug resistance.(G)Since nitric oxide(NO)exerts anticancer activity depending on

关键词： Protein-ligand binding structure Target profiling In silico autophagy method Defatty-acylase Allosteric kinase inhibitor Drug resistance Nitric oxide donor Photoactivation strategies

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Performance evaluation of absorption thermal energy storage/transmission using ionic liquid absorbents

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Energy and Built Environment 2023年第3期4卷 259-269页

作者： jintong Gao Zhenyuan Xu Institute of Refrigeration and Cryogenics Shanghai Jiao Tong UniversityShanghai 200240China Engineering Research Center of Solar Power and Refrigeration MOEChina

Efficient thermal energy storage and transmission are considered as two of the most significant challenges for decarbonisation in thermal energy *** liquid-gas absorption thermal energy storage/transmission sys-tem is promising approach to tackle these challenges,owing to the long-term stability,flexibility in heat/cooling output,and liquid *** present,the shortcomings of conventional absorption working fluids have trig-gered considerable interest in searching for novel working pairs,such as ionic liquids(ILs).However,it is still unknown whether ILs can work effectively in thermal energy transmission with long *** this study,the absorption thermal energy storage/transmission systems using IL absorbents are theoretically ***-eling frameworks for working pairs screening and performance evaluation are *** show that the IL-based working pairs present better or comparable performance than conventional working pairs(including H_(2) O/Salts and NH 3/Salts).Among the investigated IL-based working pairs,H_(2) O/[EMIM][EtSO 4]presents high-est COP(around 0.62)and exergy efficiency(around 0.32),and is relatively close to H_(2) O/*** for energy storage density,H_(2) O/[EMIM][Ac]performs better than H_(2) O/LiBr,presenting 137.4 kWh/m 3 with a desorption temperature of 115°*** present work provides a straightforward screening of IL absorbents for thermal energy storage and transmission purposes.

关键词： Thermal storage and transmission Ionic liquid Working fluid Thermophysical property

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Investigation of the Film Formation in Dynamic Air Spray Painting

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Fluid Dynamics & Materials Processing 2024年第10期20卷 2393-2415页

作者： Deqing Han Yong Zeng jintong Gu Bin Yan School of Mechanical Engineering Yancheng Institute of TechnologyYancheng224051China

To accurately predict the film thickness distribution during dynamic spraying performed with air guns and support accordingly the development of intelligent spray painting,the spray problem was analyzed *** particular,the Eulerian-Eulerian approach was employed to calculate the paint atomization and film deposition *** spray heights,spray angles,spray gun movement speeds,spray trajectory curvature radii,and air pressure values were *** simulation results indicate that the angle of spray painting significantly affects the velocity of droplets near the spray *** an increase in the spraying angle,spraying height and spray gun movement speed,the maximum film thickness decreases to varying degrees,and the uniformity of the film thickness also continuously *** the spray gun moves along an arc trajectory,at smaller arc radii,the film thickness on the inside of the arc is slightly greater than that on the outside,but the impact on the maximum film thickness is *** air pressure expands the coating coverage area,results in finer atomization of paint droplets,and leads to a thinner and a more uniform paint ***,if the pressure is too high,it can cause paint *** the orthogonal experimental method,multiple sets of simulation calculations were conducted,and the combined effects of spraying height,spray angle,and spray gun movement speed on the film thickness distribution were comprehensively analyzed to determine optimal ***,the reliability of the numerical simulations was validated through dynamic spray painting experiments.

关键词： Air spray painting CFD simulation paint film-forming regularity orthogonal array testing

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Locomotion behavior and dynamics of geckos freely moving on the ceiling

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Chinese Science Bulletin 2010年第29期55卷 3356-3362页

作者： WANG ZhouYi WANG jintong JI AiHong DAI ZhenDong Institute of Bio-inspired Structure and Surface Engineering Nanjing University of Aeronautics and Astronautics Nanjing 210016 China College of Mechanical and Electrical Engineering Nanjing University of Aeronautics and Astronautics Nanjing 210016 China

To understand the mechanical interactions when geckos move on ceiling and to obtain an inspiration on the controlling strategy of gecko-like robot,we measured the ceiling reaction force(CRF) of freely moving geckos on ceiling substrate by a 3-dimensional force measuring array and simultaneously recorded the locomotion behaviors by a high speed *** and the preload force(FP) generated by the geckos were obtained and the functions and the differences between forces generated by fore-and hind-feet were *** results showed that the speed of gecko moving on the ceiling was 0.17-0.48 m/s,all of the fore-and hind-legs pulled toward the body *** geckos attached on the ceiling incipiently,the feet generated a very small incipient FP and this fine FP could bring about enough adhesive normal force and tangential force to make the gecko moving on ceiling *** FP of the fore-feet is larger than that of the *** lateral CRF of the fore-feet is almost the same as that of the hind-feet'*** fore-aft CRF generated by the fore-feet directed to the motion direction and drove their locomotion,but the force generated by the hind-feet directed against the motion *** normal CRF of fore-and hind-feet accounted for 73.4% and 60.6% of the body weight *** show that the fore-aft CRF is obviously lager than the lateral and normal CRF and plays a major role in promoting the fore-feet,while the hind-feet of the main role are to provide a smooth *** results indicate that due to the differences of the locomotion function of each foot between different surfaces,the gecko can freely move on ceiling surfaces,which inspires the structure designing,gait planning and control developing for gecko-like robot.

关键词：运动行为天花板动力学行为壁虎自由慢性肾功能衰竭移动机械控制策略

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Multicolor circularly polarized phosphorescence of axially chiral binuclear platinum(Ⅱ) complexes

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Science China Chemistry 2024年第11期67卷 3757-3766页

作者： jintong Song Rui Zeng Hui Xiao Hailiang Ni Zong-Xiang Xu Haifeng Xiang College of Chemistry and Materials Science Sichuan Normal UniversityChengdu 610068China College of Chemistry Sichuan UniversityChengdu 610064China Department of Chemistry Southern University of Science and TechnologyShenzhen 518000China

D-A charge transfer, including through-bond charge transfer and through-space charge transfer between two different electron donors(D) and electron acceptors(A), is a fundamental and powerful tool to tune the optical properties of organic dyes. Herein,we demonstrate a unique strategy to tune phosphorescence and circularly polarized luminescence properties of axially chiral binuclear Pt(Ⅱ) complexes through long-range charge transfer, even though these molecules have two totally identical segments on either side of the chiral core. The presence of axial chirality would break not only the symmetry of molecular structure and π-conjugation system but also the symmetry of charge distribution for long-range charge transfer. These binaphthyl-based Pt(Ⅱ)complexes bearing coordinated atoms far away from chiral axis exhibit no Pt-Pt interactions but colorful concentrationdependent phosphorescence with quantum yield up to 86.4% and could be applied as emitters in highly efficient solutionprocessed organic light-emitting diodes to achieve luminance, luminance efficiency, power efficiency, external quantum efficiency, and asymmetry factor up to 8.94 × 10^(3)cd m^(-2), 41.9 cd A-1, 18.8 lm W^(-1), 12.6% and 2.98 × 10^(-3), respectively. Therefore,the present work affords a new and simple way to utilize the inherently asymmetric advantage of chirality for the design of D-Abased organic dyes.

关键词： Pt(Ⅱ)complexes organic light-emitting diodes circularly polarized phosphorescence axial chirality

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Dynamically reconfigurable radio-over-fiber network with medium access control protocol to provide network access to train passengers

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Science China(Information Sciences) 2013年第10期56卷 134-143页

作者： SHEN Xi XU Kun SUN XiaoQiang WU Jian LIN jintong State Key Laboratory of Information Photonics and Optical Communications Beijing University of Posts and Telecommunications

An innovative dynamically reconfgurable radio-over-fber(RoF)network equipped with an intelligent medium access control(MAC)protocol is proposed to provide broadband access to train passengers in railway high-speed mobile *** proposed RoF network architecture is based on a reconfgurable control station and remote access unit(RAU)that is equipped with a fxed flter and tunable *** proposed hybrid frequency-division multiplexing/time division multiple access(FDM/TDMA)based MAC protocol realizes failure detection/recovery and dynamic wavelength allocation to remote access *** result shows that with the proposed MAC protocol,the control station can detect failures and recover and dynamic wavelength allocation can increase the wavelength resource utilization to maintain network performance.

关键词： radio over fber medium access control protocol wavelength allocation failure detection failure recovery

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A Eu/Gd-mixed metal-organic framework for ultrasensitive physiological temperature sensing

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Chinese Chemical Letters 2018年第6期29卷 861-864页

作者： Tifeng Xia jintong Wang Ke Jiang Yuanjing Cui Yu Yang Guodong Qian State Key Laboratory of Silicon Materials Cyrus Tang Center for Sensor Materials and Applications School of Materials Science & Engineering Zhejiang University

A series of Eu/Gd-mixed metal-organic frameworks EuxGd（1-xNDC（x = 0.0005, 0.001, 0.003, 0.01;H2 NDC = 1,4-naphthalene dicarboxylic acid） utilizing back energy transfer have been developed for physiological temperature sensing. The suitable high triplet level of H2NDC allows an efficient back energy transfer from Eu3＋ions to ligands. The back energy transfer efficiency is further enhanced by the Eu3＋/Gd（3＋）-mixed strategy. As a consequence, the emission of Eu3＋dramatically weakens when temperature arises. The resultant Eu0.0005 Gd0.9995 NDC exhibits exceptional stability and good biocompatibility, and can detect physiological temperature in single-emission, dual-emission, and colorimetric models with ultra-high sensitivity.

关键词： Metal-organic frameworks Thermometer Physiological temperature Ratiometric Back energy transfer

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Broadband photonic radio frequency(RF) channelization based on coherent optical frequency combs and polarization I/Q demodulation

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Science China Technological Sciences 2013年第3期56卷 621-628页

作者： DAI YiTang XU Kun XIE XiaoJun YAN Li WANG RuiXin LIN jintong Beijing University of Posts and Telecommunications State Key Laboratory of Information Photonics and Optical CommunicationsP.O.Box 55(BUPT)

In this work,we analyze and demonstrate a novel photonic-assisted broadband and high-resolution radio frequency(RF) channelization scheme based on dual coherent optical frequency combs(OFCs),regular optical de-muxes,and polarization I/Q demodulators in theory and *** use of two coherent combs avoids precise optical alignment,and a numerical filter in digital signal processor(DSP) enables an ideal rectangular frequency response in each channel without any ultra-narrow optical ***,due to the use of polarization I/Q demodulation,ambiguous frequency estimate in direct detection can be avoided and the amplitude,phase mismatch in traditional I/Q demodulation can be *** experiment,we use two coherent OFCs with the free spectrum range(FSR) of about 40 GHz to demonstrate the channelization scheme with seven channels,500 MHz channel spacing and frequency coverage from 3.75 GHz to 7.25 *** input RF tones are accurately down-converted to an intermediate frequency(IF) with a maximum frequency error of 110 ***,crosstalk and spurious free dynamic range(SFDR) of the scheme are also discussed.

关键词： optical frequency comb polarization I/Q demodulation microwave photonic radio frequency(RF) signal processing

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Movement behavior of a spider on a horizontal surface

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Chinese Science Bulletin 2011年第25期56卷 2748-2757页

作者： WANG ZhouYi WANG jintong JI AiHong LI HongKai DAI ZhenDong Institute of Bio-inspired Structure and Surface Engineering Nanjing University of Aeronautics and Astronautics Nanjing 210016 China College of Mechanical and Electrical Engineering Nanjing University of Aeronautics and Astronautics Nanjing 210016 China

Studying the locomotive behavior of animals has the potential to inspire the design of the mechanism and gait patterns of robots ("bio-inspired robots"). The kinematics characteristics of a spider (Ornithoctonus huwena), including movement of the legs, movement of the center of mass (COM) and joint-rotation angle, were obtained from the observation of locomotion behaviors recorded by a three-dimensional locomotion observation system. Our results showed that one set of the stance phase consists of four legs, which were leg-1 and leg-3 on one side and leg-2 and leg-4 on the other side. Additionally, two sets of the stance phase comprised eight legs alternately supporting and driving the motion of the spider's body. The spider primarily increased its movement velocity by increasing stride frequency. In comparison to other insects, the spider, O. huwena, has superior movement stability. The velocity and height of COM periodically fluctuated during movement, reaching a maximum during alternation of leg phase, and falling to a minimum in the steady stance phase. The small change in deflection angle of the hind-leg was effective in driving locomotion, whereas each joint-rotation angle of the fore-leg changed irregularly during locomotion. This research will help in the design of bio-inspired robots, including the selection of gait planning and its control.

关键词：运动行为蜘蛛仿生机器人虎纹捕鸟蛛运动稳定性表面旋转角度运动速度

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Behavior and dynamics of gecko’s locomotion:The effects of moving directions on a vertical surface

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Chinese Science Bulletin 2011年第6期56卷 573-583页

作者： WANG ZhouYi WANG jintong JI AiHong ZHANG YueYun DAI ZhenDong Institute of Bio-inspired Structure and Surface Engineering Nanjing University of Aeronautics and Astronautics Nanjing 210016 China College of Mechanical and Electrical Engineering Nanjing University of Aeronautics and Astronautics Nanjing 210016 China Guangxi Botanical Garden of Medicinal Plants Nanning 530023 China

The study of the movement behavior of geckos on a vertical surface, including the measurement and recording of the reaction forces as they move in different directions, plays an important role in understanding the mechanics of the animals' locomotion. This study provides inspiration for the design of a control system for a bionics robot. The three-dimensional reaction forces of vertical surface-climbing geckos (Gekko gecko) were measured using a three-dimensional force-sensors-array. The behavior of gecko as it moved on a vertical surface was recorded with a high speed camera at 215 fps and the function of each foot of a gecko are discussed in this paper. The results showed that the gecko increased its velocity of movement mainly by increasing the stride frequency in the upward, downward and leftward direction and that the speed had no significant relationship to the attachment and detachment times. The feet above the center-of-mass play a key role in supporting the body, driving locomotion and balancing overturning etc. The movement behavior and foot function of geckos change correspondingly for different conditions, which results in safe and effective free vertical locomotion. This research will be helpful in designing gecko-like robots including the selection of gait planning and its control.

关键词：运动力学垂直运动大壁虎移动方向表面行为机器人控制系统设计灵感

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