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Molecular Modeling Studies of 4-Hydroxyamino α-Pyranone Carboxamide Analogues as Hepatitis C Virus Inhibitor Using 3D-QSAR and Molecular Docking

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Chinese Journal of Structural Chemistry 2020年第6期39卷 1135-1145页

作者： TONG Jian-Bo WU Lu-yang LEI Shan WANG Tian-Hao ma yang-min College of Chemistry and Chemical Engineering Shaanxi University of Science and TechnologyXi'an 710021China Shaanxi Key Laboratory of Chemical Additives for Industry Xi'an 710021China

In this paper, 42 4-hydroxyamino α-pyranone carboxamide analogues as Hepatitis C Virus(HCV) inhibitor 3 D-QSAR model was built based on Topomer CoMFA. The non-cross-validation(r2), cross-validation(q2), correlation coefficient of external validation(Q ext2), non-cross validated standard error(SD), standard error of prediction(SDCV) and F are 0.909, 0.615, 0.967, 0.13, 0.28 and 37.287, respectively. The obtained Topomer CoMFA model has good estimation stability and prediction capability. Topomer Search was employed as a tool for virtual screening in lead-like compounds in the ZINC database. Then, 6 R1 groups and 4 R2 groups with higher contribution values were employed to alternately substitute for the R1 and R2 of the template compound 21 with the highest bioactivity. As a result, 22 new molecules with higher activity than that of the template molecule were designed successfully. The Topomer Search technology could be effectively applied to screen and design new 4-hydroxyamino α-pyranone carboxamide analogues. The molecular docking method was also used to study the interactions of these drugs by docking the ligands into HCV active site, which revealed the likely bioactive conformations. This study showed extensive interactions between the 4-hydroxyamino α-pyranone carboxamide analogues and the active sites of HCV(residues TYR466, GLN384, TYR383 and ASP335). The design of potent new inhibitors of HCV can get useful insights from these results.

关键词： 3D-QSAR 4-hydroxyamino a-pyranone carboxamide analogues topomer CoMFA molecule design molecular docking

EXPERIMENTAL INVESTIGATION OF CHARACTERISTIC FREQUENCY IN UNSTEADY HYDRAULIC BEHAVIOUR OF A LARGE HYDRAULIC TURBINE

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Journal of Hydrodynamics 2009年第1期21卷 12-19页

作者： WANG Fu-jun LI Xiao-qin ma Jia-mei yang min ZHU Yu-liang College of Water Conservancy and Civil Engineering China Agricultural University Beijing 100083 China Beijing Huake Tongan Monitoring Technology Co. Ltd. Beijing 100037 China

The features of unsteady flow such as pressure variation and fluctuation in a large hydraulic turbine usually lead to the instability of operation. This article reports the recent in site investigation concerning the characteristic frequencies in pressure fluctuation, shaft torsional oscillation and structural vibration of a prototype 700 MW Francis turbine unit. The investigation was carried out for a wide load range of 200 MW-700 MW in the condition of water head 57 m-90 m. An extensive analysis of both time-history and frequency data of these unsteady hydraulic behaviours was conducted. It was observed that the pressure fluctuation in a draft tube is stronger than that in upstream flow passage. The low frequency with about one third of rotation frequency is dominative for the pressure fluctuation in part load range. Also the unsteady features of vibration of head cover and torsional oscillation of shaft exhibited the similar features. Numerical analysis showed that the vibration and oscillation are caused by vortex rope in the draft tube. In addition, a strong vibration with special characteristic frequency was observed for the head cover in middle load range. The pressure fluctuation in the draft tube with the same frequency was also recorded. Because this special vibration has appeared in the designed normal running condition, it should be avoided by carefully allocating power load in the future operation.

关键词： hydraulic turbine part load swirling flow unsteady behaviour characteristic frequency power load allocation

magmatic-hydrothermal Evolution and mineralization Mechanisms of the Wangjiazhuang Cu(-Mo)Deposit in the Zouping Volcanic Basin,Shandong Province,China:Constraints from Fluid Inclusions

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Acta Geologica Sinica(English Edition) 2024年第3期98卷 679-700页

作者： SHU Lei yang Renchao SHEN Kun yang Deping maO Guangzhou LI min LIU Pengrui ma Xiaodong Shandong Provincial Key Laboratory of Depositional mineralization and Sedimentary minerals Shandong University of Science and TechnologyQingdaoShandong 266590China Key Laboratory of Gold mineralization Processes and Resource Utilization MNR/Key Laboratory of Metallogenic Geological Processes and Resource UtilizationShandong Province/Shandong Institute of Geological SciencesJinan 250013China Laboratory for marine mineral Resources Qingdao Marine Science and Technology CenterQingdaoShandong 266237China

The Wangjiazhuang Cu(-Mo)deposit,located within the Zouping volcanic basin in western Shandong Province,China,is unique in this area for having an economic *** order to expound the metallogenetic characteristics of this porphyry-like hydrothermal deposit,a detailed fluid inclusion study has been conducted,employing the techniques of representative sampling,fluid inclusion petrography,microthermometry,Raman spectroscopy,LA-ICP-MS analysis of single fluid inclusions,as well as cathode fluorescence spectrometer analysis of host mineral *** deposit contains mainly two types of orebodies,***-dissemination-stockwork orebodies in the K-Si alteration zone and pegmatiticquartz sulfide veins above *** addition,minor breccia ore occurs *** types of fluid inclusions in the deposit and altered quartz monzonite are identified:L-type one-or two-phase aqueous inclusions,V-type vapor-rich inclusions with V/L ratios greater than 50%-90%,D-type multiphase fluid inclusions containing daughter minerals or solids and S-type silicate-bearing fluid inclusions containing mainly muscovite and *** petrography and fluid inclusion study has revealed a three-stage mineralization process,driven by magmatic-hydrothermal fluid activity,as ***,a hydrothermal fluid,separated from the parent magma,infiltrated into the quartz monzonite,resulting in its extensive K-Si alteration,as indicated by silicate-bearing fluid inclusions trapped in altered quartz *** is followed by the early mineralization,the formation of quartz veinlets and dissemination-stockwork *** the main mineralization stage,due to the participation and mixing of meteoric groundwater with magmatic-sourced hydrothermal fluid,the cooling and phase separation caused deposition of metals from the hydrothermal *** a result,the pegmatitic-quartz sulfide-vein ores *** the late mineralization stage,decreasing fluid salinity led to the formation of L-type aqueous

关键词： fluid inclusions fluid immiscibility mineralization mechanisms Wangjiazhuang Cu(-Mo)deposit

Design and application of copper/lithium composite anodes for advanced lithium metal batteries

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Rare Metals 2024年第3期43卷 942-970页

作者： Bin Zhang Ji-Ping ma yang Zhao Tong Li Jin-Lin yang Zhan-Ling Zhang Shi-Zhong Wei Guang-min Zhou School of materials Science and Engineering Henan University of Science and TechnologyLuoyang 471003China Shenzhen Geim Graphene Center Tsinghua Shenzhen International Graduate SchoolTsinghua UniversityShenzhen 518055China School of Physical and mathematical Sciences Nanyang Technological UniversitySingapore 637371Singapore Shenzhen Geim Graphene Center Tsinghua-Berkeley Shenzhen InstituteTsinghua Shenzhen International Graduate SchoolTsinghua UniversityShenzhen 518055China

Lithium(Li)is a promising candidate for nextgeneration battery anode due to its high theoretical specific capacity and low reduction ***,safety issues derived from the uncontrolled growth of Li dendrite and huge volume change of Li hinder its practical application.C onstructing dendrite-free composite Li anodes can significantly alleviate the above ***(Cu)-based materials have bee n widely used as substrates of the composite electrodes due to their chemical stability,excellent conductivity,and good mechanical ***/lithium(Cu/Li)composite anodes significantly regulate the local current density and decrease Li nucleation overp otential,realizing the uniform and dendrite-free Li *** this review,Cu/Li composite methods including electrodeposition,melting infusion,and mechanical rolling are systematically summarized and ***,design strategies of Cu-based current collectors for high performance Cu/Li composite anodes are *** challenges and future development for Cu/Li composite anodes are presented and *** hope that this review can provide a comprehensive understanding of Cu/Li composite methods of the latest development of Li metal anode and stimulate more research in the future.

关键词： Lithium metal batteries Cu/Li composite anode Electrodeposition Thermal melting infusion Mechanical rolling

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植物内生真菌抗菌活性物质的研究进展

有机化学 2010年第2期30卷 220-232页

作者：马养民赵洁陕西科技大学化学与化工学院教育部轻化工助剂化学与技术重点实验室西安710021

植物内生真菌的代谢产物中存在一系列具有多样性结构的抗菌活性化合物.对植物内生真菌所产生的抗菌活性物质的结构、对细菌和真菌的抑制效果,以及这些内生真菌的寄主植物等几方面进行了综述.简单讨论了植物内生真菌-寄主植物之间的化学... 详细信息

植物内生真菌的代谢产物中存在一系列具有多样性结构的抗菌活性化合物.对植物内生真菌所产生的抗菌活性物质的结构、对细菌和真菌的抑制效果,以及这些内生真菌的寄主植物等几方面进行了综述.简单讨论了植物内生真菌-寄主植物之间的化学生态学关系、植物内生真菌代谢物的研究价值.希望通过这些活性物质的研究能够开发出更多新型强活性抗生素.

关键词：内生真菌代谢产物抗菌活性

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吲哚二酮哌嗪类化合物的合成研究进展

有机化学 2010年第11期30卷 1624-1639页

作者：马养民刘斌陕西科技大学化学与化工学院教育部轻化工助剂化学与技术重点实验室西安710021

吲哚二酮哌嗪类化合物是一类重要的杂环化合物,自然界中存在许多含有此结构单元的物质.由于该类物质具有多种生物活性,特别是抗肿瘤活性,因此它们的合成得到了广泛的研究.综述了吲哚二酮哌嗪类化合物的主要合成方法及其研究进展.

关键词：吲哚二酮哌嗪天然产物合成

Adsorption behavior of CO2/H2S mixtures in calcite slit nanopores for CO2 storage:An insight from molecular perspective

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Petroleum Science 2024年第4期21卷 2444-2456页

作者： Cheng Qian Zhen-Hua Rui Yue-Liang Liu Kai Du Chen Liu yang Zhao Xiao-min ma State Key Laboratory of Petroleum Resources and Engineering China University of Petroleum College of Petroleum Engineering China University of Petroleum College of Carbon Neutrality Future Technology China University of Petroleum College of Petroleum China University of Petroleum-Beijing at Karamay College of mining Engineering Taiyuan University of Technology

It is acknowledged that injecting CO2into oil reservoirs and saline aquifers for storage is a practical and affordable method for *** CO2produced from industrial exhaust contains impurity gases such as H2S that might impact CO2sequestration due to competitive *** study makes a commendable effort to explore the adsorption behavior of CO2/H2S mixtures in calcite slit *** Canonical Monte Carlo（GCMC） simulation is employed to reveal the adsorption of CO2,H2S as well as their binary mixtures in calcite *** show that the increase in pressure and temperature can promote and inhibit the adsorption capacity of CO2and H2S in calcite nanopores,***2exhibits stronger adsorption on calcite surface than *** energy plays the dominating role in the adsorption *** energy accounts for 97.11% of the CO2-calcite interaction energy and 56.33% of the H2S-calcite interaction energy at 10 MPa and 323.15 *** presence of H2S inhibits the CO2adsorption in calcite nanopores due to competitive adsorption,and a higher mole fraction of H2S leads to less *** quantity of CO2adsorbed is lessened by approximately 33% when the mole fraction of H2S reaches ***2molecules preferentially occupy the regions near the po re wall and H2S molecules tend to reside at the center of nanopore even when the molar ratio of CO2is low,indicating that CO2has an adsorption priority on the calcite surface over *** addition,moisture can weaken the adsorption of both CO2and H2S,while CO2is more *** interestingly,we find that pure CO2is more suitable to be sequestrated in the shallower formations,i.e.,500-1500 m,whereas CO2with H2S impurity should be settled in the deeper reservoirs.

关键词： Adsorption behavior CO 2 /H 2 S binary mixtures Molecular perspective Calcite slit nanopores CO 2 sequestration

Clinical manifestations and spermatogenesis outcomes in Chinese patients with congenital hypogonadotropic hypogonadism caused by inherited or de novo FGFR1 mutations

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Asian Journal of Andrology 2024年第4期26卷 426-432页

作者： Yu-Fan yang Hai-Lu ma Xi Wang min Nie Jiang-Feng mao Xue-Yan Wu Department of Endocrinology Peking Union Medical College HospitalChinese Academy of Medical SciencesPeking Union Medical CollegeBeijing 100730China.

Fibroblast growth factor receptor 1(FGFR1)mutations are associated with congenital hypogonadotropic hypogonadism(CHH)through inheritance or spontaneous *** detected FGFR1 mutations in a Chinese cohort of 210 CHH patients at Peking Union Medical College Hospital(Beijing,China)using next-generation and Sanger *** assessed missense variant pathogenicity using six bioinformatics tools and compared clinical features and treatment outcomes between inherited and de novo mutation *** 19 patients with FGFR1 mutations,three were recurrent,and 16 were novel *** of the novel mutations were likely pathogenic according to the American College of Medical Genetics and Genomics(ACMG)guidelines,with the prevalent P366L *** majority of FGFR1 mutations was inherited(57.9%),with frameshift mutations exclusive to the de novo mutation *** inherited mutation group had a lower incidence of cryptorchidism,short stature,and skeletal *** the inherited mutation group,luteinizing hormone(LH)levels were 0.5 IU l−1,follicle-stimulating hormone(FSH)levels were 1.0 IU l−1,and testosterone levels were 1.3 nmol l−*** contrast,the de novo group had LH levels of 0.2 IU l−1,FSH levels of 0.5 IU l−1,and testosterone levels of 0.9 nmol l−1,indicating milder hypothalamus–pituitary–gonadal axis(HPGA)functional deficiency in the inherited *** inherited mutation group showed a tendency toward higher spermatogenesis *** conclusion,this study underscores the predominance of inherited FGFR1 mutations and their association with milder HPGA dysfunction compared to de novo mutations,contributing to our understanding of the genetic and clinical aspects of FGFR1 mutations.

关键词： congenital hypogonadotropic hypogonadism de novo FGFR1 inherited

Design and grindability assessment with cup shaped electroplated CBN wheel grinding turbine disc slots of powder metallurgy superalloy FGH96

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Chinese Journal of Aeronautics 2024年第9期37卷 521-534页

作者： Benkai LI Wenfeng DING YeJun ZHU Changhe LI Yanbin ZHANG min yang Xiao ma mingzheng LIU Xin CUI School of Mechanical Engineering Qingdao University of TechnologyQingdao 266520China National Key Laboratory of Science and Technology on Helicopter Transmission Nanjing University of Aeronautics and AstronauticsNanjing 210016China College of Engineering Nanjing Agricultural UniversityNanjing 210031China

The machining surface integrity of aero-engine turbine disc slots has a significant impact on their fatigue life and service performance,and achieving efficiency and high-precision machining is still a great *** high machining requirements of future aeroengine turbine disc slots will be difficult to satisfy using the broaching *** addition,existing methods of slot machin-ing face difficulties in ensuring surface *** study explored a cup shaped electroplated Cubic Boron Nitride(CBN)abrasive wheel for profile grinding the turbine disc slots of FGH96 powder metallurgy *** matrix structure of the cup shaped abrasive wheel was designed and verified.A profile grinding experiment was conducted for fir-tree slots on a five-axis machining *** accuracy and the surface integrity were *** show that the key dimension detection results of the slots were within the allowable tolerance ***,an average sur-face roughness Ra of 0.55μm was achieved,the residual stress was compressive,the plastic defor-mation layer thickness was less than 5μm,and the hardening layer thickness was less than 20μ*** research findings provide a new approach to machining the slots of aviation engine turbine discs and guidance for the high-quality processing of complex components.

关键词： Profile grinding Surface integrity Cup shaped CBN abrasive wheel Turbine disc slots FGH96