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Studies on the Molecular Mechanism between HDAC8 and Inhibitory in Different Bioactivities by Molecular Docking and MD Simulations

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Chinese Journal of Structural Chemistry 2021年第10期40卷 1298-1308页

作者： liang Zhen yan wen-Li LI Hong-Mei LI Ying ZHANG Rong School of Pharmacy Guangdong Pharmaceutical UniversityGuangzhou 510006China

HDAC8 is an important target for the treatment of many cancers and other diseases. To develop potent and selective HDAC8 inhibitors, molecular docking and molecular dynamics(MD) simulations were employed for investigation of the mechanism of HDAC8 inhibitions containing hydroxamic acid group. Compound 1 with high activity and compound 2 with low activity were selected for comparative study. Compound 1 formed a stronger chelation with Zn ion and was more stable in the HDAC8 pocket than compound 2. Residues HIS-180, ASP-178, ASP-267, and GLY-140 played a critical role in securing the position of compound 1. Both the head and tail of compound 1 formed strong hydrogen bonds with ASP-178, facilitating the ZBG of compound 1 close to the Zn ion so that they formed permanent chelation during the simulation period. The Cap group of the compounds with branch and long chains was advantageous to form interaction with active pocket opening. What’s more, based on the results of this study, three innovative recommendations for the design of highly active HDAC8 inhibitors were presented, which will be useful for the development of new HDAC8 inhibitors.

关键词： HDAC8 inhibitors molecular docking molecular dynamics(MD)simulations inhibition mechanism

Relationship between Crystal Structure of Inclusions and Formation of Acicular Ferrites

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Journal of Iron and Steel Research International 2016年第6期23卷 586-592页

作者： Zhi-min CUI Li-guang ZHU Yuan-liang LI Qing-jun ZHANG Chun-liang yan wen-ling MO School of Metallurgical and Ecological Engineering University of Science and Technology Beijing Analysis and Testing Center North China University of Science and Technology College of Metallurgy and Energy North China University of Science and Technology Hebei Provincial Key Laboratory of Inorganic Nonmetallic Materials North China University of Science and Technology Yi Sheng College North China University of Science and Technology

The formation mechanism of intragranular ferrites with acicular morphology was *** ferrites were characterized by scanning electron *** results showed that the ferrites had an acicular structure with radial,symmetrical,and acicular laths,and that the inclusions were the nucleation sites of the intragranular acicular *** electron microscopy（TEM）was used to characterize the *** results of TEM with energy dispersive spectroscopy and TEM-selected area electron diffraction indicated that the complex inclusions consisted of Ti-Al complex oxides and *** jagged edges of the complex inclusions can be ascribed to the effects of the crystal *** stabilization energy U of the coordination polyhedron growth units varies with the type of connection according to the calculation results.A larger Ucorresponds to more stable growth units,which induces the preferentially oriented growth of inclusions,at which point acicular ferrites are formed.

关键词： nucleation dispersive preferentially stabilization characterize rutile ferrite anatase grains symmetrical

Interfacial Zn2+-solvation regulator towards reversible and stable Zn anode

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Journal of Energy Chemistry 2025年第1期100卷 684-692页

作者： Miao Zhou Xiongbin Luo Hang Li Shan Guo Zhuang Tong Xiaotao Zhou Xu Li Zhaohui Hou Shuquan liang Guozhao Fang College of Mechanical Engineering Key Laboratory of Hunan Province for Advanced Carbon-based Functional Materials Hunan Institute of Science and Technology School of Materials Science and Engineering Key Laboratory of Electronic Packaging and Advanced Functional Materials of Hunan Province Central South University College of Materials and Metallurgy Guizhou University National Energy Metal Resources and New Materials Key Laboratory Central South University

Aqueous zinc-ion batteries （AZIBs） are fundamentally challenged by the instability of the electrode/electrolyte interface,predominantly due to irreversible zinc （Zn） deposition and hydrogen ***,the intricate mechanisms behind the electrochemical discrepancies induced by interfacial Zn2+-solvation and deposition behavior demand comprehensive *** molecules endowed with special functional groups （such as hydroxyl,carboxyl,etc.） have the potential to significantly optimize the solvation structure of Zn2+and regulate the interfacial electric double layer （EDL）.By increasing nucleation overpotential and decreasing interfacial free energy,these functional groups facilitate a lower critical nucleation radius,thereby forming an asymptotic nucleation model to promote uniform Zn ***,this study presents a pioneering approach by introducing trace amounts of n-butanol as solvation regulators to engineer the homogenized Zn （H-Zn） anode with a uniform and dense *** interfacial reaction and structure evolution are explored by in/ex-situ experimental techniques,indicating that the H-Zn anode exhibits dendrite-free growth,no by-products,and weak hydrogen evolution,in sharp contrast to the bare ***,the H-Zn anode achieves a remarkable Zn utilization rate of approximately 20% and simultaneously sustains a prolonged cycle life exceeding 500 ***,the H-Zn//NH4V4O10（NVO） full battery showcases exceptional cycle stability,retaining 95.04%capacity retention after 400 cycles at a large current density of 5 A *** study enlightens solvation-regulated additives to develop Zn anode with superior utilization efficiency and extended operational lifespan.

关键词： Aqueous zinc-ion batteries Interfacial reaction Asymptotic nucleation model Reversible and stable Zn anode

Model Tests Research on A Float-Over Barge in Shallow Water Under the Undocking Conditions

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China Ocean Engineering 2021年第6期35卷 933-942页

作者： QIN Li-cheng DING Hong-yan ZHANG Pu-yang LI Huai-liang YU wen-tai State Key Laboratory of Hydraulic Engineering Simulation and Safety Tianjin UniversityTianjin 300072China China Offshore Oil Engineering Company Limited Tianjin 300461China

In this study,the Jinzhou 9-3 CEPD float-over installation project was *** the undocking condition,the water depth of the motion path of the working barge gradually changed from 10.31 m to 9.41 *** undocking clearance of the HYSY 228 is smaller than 1 m;therefore,the barge shows highly nonlinear hydrodynamic characteristics,and it is difficult to be accurately simulated by numerical ***,it is necessary to obtain the hydrodynamic characteristics and laws of the float-over barge at different water depths by using tank model test,to provide some reference and guidance for float-over operations in shallow water.

关键词： float-over installation shallow water effect undocking conditions model test

Investigating the Effects of Para-methoxy Substitution in Sterically Enhanced Unsymmetrical Bis(arylimino)pyridine-cobalt Ethylene Polymerization Catalysts

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Chinese Journal of Polymer Science 2022年第3期40卷 266-279,I0007页

作者： Yi yan Shi-Fang Yuan Ming Liu Gregory A.Solan yan-Ping Ma Tong-Ling liang wen-Hua Sun Institute of Applied Chemistry Shanxi UniversityTaiyuan 030006China Key Laboratory of Engineering Plastics and Beijing National Laboratory for Molecular Sciences Institute of Chemistry Chinese Academy of SciencesBeijing 100190China Department of Chemistry University of LeicesterUniversity RoadLeicester LE17RHUK State Key Laboratory for Oxo Synthesis and Selective Oxidation Lanzhou Institute of Chemical PhysicsChinese Academy of SciencesLanzhou 730000China

A group of five bis(arylimino)pyridine-cobalt(Ⅱ)chloride complexes,[2-{(2,6-(Ph_(2)CH)_(2)-4-MeOC_(6)H_(2))N=CMe}-6-(ArN=CMe)C_5 H_(3)N]CoCl_(2)(Ar=2,6-Me_(2)C_(6)H_(3)Co1,2,6-Et_(2)C_(6)H_(3)Co2,2,6-iPr_(2)C_(6)H_(3)Co3,2,4,6-Me_(3)C_(6)H_(2)Co4,2,6-Et_(2)-4-MeC_(6)H_(2)Co5),each containing one N-4-methoxy-2,6-dibenzhydrylphenyl group and one smaller sterically/electronically variable N-aryl group,have been synthesized in good yield(>71%)from the corresponding neutral terdentate nitrogen-donor precursor,*** complexes have been characterized by^(1)H-NMR and FTIR spectroscopy with the former highlighting the paramagnetic nature of these cobaltous species and the unsymmetrical nature of the chelating *** molecular structures of Co3 and Co4 emphasize the steric differences of the two inequivalent N-aryl groups and the distorted square pyramidal geometry about the metal *** the presence of MAO or MMAO,Co1-Co5 collectively displayed high activities for ethylene polymerization producing high molecular weight polyethylenes that,in general,exhibited narrow dispersities(M_w/M_n values:2.12-4.07).Notably,the least sterically hindered Co1 when activated with MAO was the most productive(6.92×10^(6)g_(PE)·mol^(-1)_((Co))·h^(-1))at an operating temperature of60℃.Conversely,the most sterically hindered Co3/MMAO produced the highest molecular weight polyethylene(M_w=6.29×10^(5)g·mol^(-1)).All the polymers displayed high linearity as demonstrated by their melting temperatures(>130℃)and their~1 H-and^(13)C-NMR *** comparison of Co1 with its para-methyl,-chloro and-nitro counterparts,the presence of the para-methoxy substituent showed the most noticeable effect of enhancing the thermal stability of the catalyst.

关键词： Cobalt(II)precatalyst Ethylene polymerization High molecular weight polyethylene Electronic effects Thermal stability

Biomolecule-assisted Solvothermal Synthesis of Bismuth Sulfide Nanorods

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Journal of Materials Science & Technology 2010年第5期26卷 417-422页

作者： Jiasong Zhong Weidong Xian Lijun Liu Xinyu yan wen Cai Jingfeng Zhang Xiaojuan liang College of Chemistryand Materials Engineering Wenzhou University Wenzhou 325035 China College of Materials Science and Engineering Tongji University Shanghai 200092 China

A simple biomolecule-assisted synthetic route has been successfully developed to prepare bismuth sulfide（Bi 2 S 3 ） nanorods under solvothermal *** the synthetic system,pentahydrate bismuth nitrate was employed to supply Bi source and L-cystine was used as sulfide source and complexing *** morphology,structure,and phase composition of the as-prepared Bi 2 S 3 products were characterized by X-ray diffraction（XRD）,energy dispersion spectroscopy（EDS）,X-ray photoelectron spectroscopy（XPS）,field-emission scanning electron microscopy（FESEM）,transmission electron microscopy（TEM）,selected area electron diffraction（SAED）,and high-resolution transmission electron microscopy（HRTEM）.The experimental results show that the nanorods have uniform diameter of 100-200 nm and length of 2-4 μ*** possible formation mechanism for the bismuth sulfide nanorods was discussed.

关键词： Bismuth sulfide Solvothermal L-cystine Nanorods

Synergetic effect of BiOCl/Bi12O17Cl2 and MoS2: in situ DRIFTS investigation on photocatalytic NO oxidation pathway

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Rare Metals 2019年第5期38卷 437-445页

作者： wen-Dong Zhang Xing-An Dong Yi liang Rui Liu yan-Juan Sun Fan Dong Chongqing Key Laboratory of Inorganic Functional Materials Department of Scientific Research ManagementChongqing Normal UniversityChongqing 401331China Chongqing Key Laboratory of Catalysis and New Environmental Materials College of Environment and ResourcesChongqing Technology and Business UniversityChongqing 400067China Chongqing Key Laboratory of Earth Surface Processes and Environmental Remote Sensing in Three Gorges Reservoir Area Chongqing Normal UniversityChongqing 401331.China Research Center for Environmental Science and Technology Institute of Fundamental and Frontier SciencesUniversity of Electronic Science and Technology of ChinaChengdu 611731China

The BiOCl/Bi12O17Cl2@MoS2(BOC-MS)composites were successfully synthesized by a facile method at room *** physicochemical properties of the as-obtained samples were characterized by X-ray diffractometer(XRD),scanning electron microscopy(SEM),transmission electron microscopy(TEM),X-ray photoelectron spectroscopy(XPS),ultraviolet–visible diffuse reflection spectra(UV–Vis DRS),photoluminescence(PL),Brunauer–Emmett–Teller–Barrett–Joyner–Halenda(BET–BJH),and electron spin resonance(ESR)in ***,the in situ diffuse reflectance infrared Fourier transform spectroscopy(DRIFTS)was applied to elucidate the adsorption and photocatalytic reaction *** optimized BOC-MS-1.0 composites exhibited excellent visible light photocatalytic capability(51.1%)and photochemical stability for removal of *** on the DMPOESR spin trapping,the·O2-radicals andáOH radicals were identified as the main active species generated from BOCMS-1.0 under visible light *** enhanced photocatalytic performance can be ascribed to the positive synergetic effect of the MoS2 and the effective carrier separation ability.

关键词： Synergetic effect BiOCl/Bi12O17Cl2 MoS2 In situ DRIFTS investigation NO Oxidation pathway

Post-modification engineering of cerium metal-organic frameworks for efficient visible light-driven water oxidation

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Rare Metals 2024年第11期43卷 5802-5812页

作者： Lin-Zhu Zhang Lu Chen Gui-yang yan Ruo-wen liang Hong-Hui Ou Fujian Provincial Key Laboratory of Featured Biochemical and Chemical Materials Fujian Province University Key Laboratory of Green Energy and Environment CatalysisNingde Normal UniversityNingde 352100China School of Chemical Engineering and Technology Xi'an Jiaotong UniversityXi'an 710049China

Metal-organic frameworks(MOFs)are highly desirable for promising photocatalytic water splitting,but their practical application is greatly limited due to their unstable chemical properties and insufficient visible light response as well as low charge-carries utilization,especially in photocatalytic O_(2)***,we present a post-modification engineering to modulate cerium metalorganic frameworks(Ce-MOFs)for realizing efficient photocatalytic water oxidation to liberate O_(2)by visible *** one-step partial oxidation strategy is adopted to modify pristine Ce-MOFs,yielding the new Ce-MOFs(MV-Ce-MOFs)with mixed valence of Ce^(3+)/Ce^(4+).Creating the Ce nodes of a mixed valence state can effectively extend the optical absorption to the visible region,expose more catalytically active sites and inhibit the recombination of photoinduced ***,the MV-Ce-MOFs exhibit high activity for photocatalytic O_(2)evolution under visible light,manifesting an impressive1.6%apparent quantum efficiency(AQY)under monochromatic irradiation of 405 *** regulation engineering of MOF metal node valence heralds a new paradigm for designing MOF-based photocatalysts.

关键词： Cerium metal-organic frameworks Partial oxidation Mixed valence Photocatalytic water oxidation Oxygen evolution

Identification of Stable Quantitative Trait Loci for Sheath Blight Resistance Using Recombinant Inbred Line

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Rice science 2019年第5期26卷 331-338页

作者： CHEN Yuan ZENG Yuxiang JI Zhijuan liang yan wen Zhihua yanG Changdeng State Key Laboratory of Rice Biology China National Rice Research Institute

To identify stable quantitative trait loci(QTLs)responsible for sheath blight resistance,a recombinant inbred line mapping population consisting of 219 lines was developed by crossing Lemont and yangdao *** disease rating,average lesion length,maximum disease rating and maximum lesion length were assayed in six different environments.A total of 128 minor effect QTLs were detected by multiple interval *** QTLs explained less than 11.2%of the phenotypic variations individually,and 106 QTLs were clustered in 20 QTL-rich regions/putative *** QTL×environment interactions were detected at three putative loci(qSBR11.1,qSBR11.2 and qSBR11.3),indicating that these three loci were not *** other 17 stable loci(qSBR1.1,qSBR1.2,qSBR2.1,qSBR2.3,qSBR3.1,qSBR3.2,qSBR3.5,qSBR3.6,qSBR5.1,qSBR7.1,qSBR8.1,qSBR9.1,qSBR9.2,qSBR9.3,qSBR12.1,qSBR12.2 and qSBR12.4)provided a foundation for marker-assisted selection in *** of allelic effect on the 20 putative loci identified 7 highly stable loci,including qSBR3.2,qSBR7.1,qSBR8.1,qSBR9.2,qSBR9.3,qSBR12.1 and qSBR12.2.

关键词： rice sheath blight resistance quantitative trait locus recombinant inbred line