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Exploring binding mode for styrylquinoline HIV-1 integrase inhibitors using comparative molecular field analysis and docking studies

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Acta Pharmacologica Sinica 2004年第7期25卷 104-112页

作者： Xiao-hui MA, Xiao-yi ZHANG, jian-jun tan, Wei-zu CHEN, Cun-xin WANG2 College of LifeScience and Bioengineering, Beijing University of Technology, Beijing 100022, China College of Life Science and Bioengineering Beijing University of Technology Beijing 100022 China

AIM: To understand pharmacophore properties of styrylquinoline derivatives and to design inhibitors of HIV-1 integrase. METHODS: Comparative molecular field analysis (CoMFA) was performed to analyze three-dimen- sional quantitative structure-activity relationship (3D-QSAR) of styrylquinoline derivatives. Thirty-eight compounds were randomly divided into a training set of 28 compounds and a test set of 10 compounds. The stability of 3D- QSAR models was proved by the analysis of cross-validated and non-cross-validated methods. Moreover, the binding mode of these compounds and integrase was constructed by AutoDock program. RESULTS: The CoMFA model of the training compounds was reasonably predicted with cross-validated coefficient (q2) and conventional (r2) values (up to 0.696 and 0.754). Then the model was validated by the test set. The resulting CoMFA maps visualized structural requirements for the biological activity of these inhibitors. Docking results showed that a carboxyl group at C-7 and a hydroxyl group at C-8 in the quinoline subunit, bound closely to the divalent metal cofactor (Mg2+) around the integrase catalytic site. Moreover, there is a linear correlation between the binding energy of the inhibitors with integrase and their inhibitory effect. CONCLUSIONS: The present study indicated that the CoMFA model together with docking results could give us helpful hints for drug design as well as interpre- tation of the binding affinity between these inhibitors and integrase.

关键词： HIV integrase inhibitors quinolines comparative molecular field analysis AutoDock

Development of Colloidal Quantum Dots based Light-Emitting Diodes

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物理学进展 2013年第1期33卷 24-41页

作者： He Shao-jian Lin jun tan Zhan-Ao State Key Laboratory of Alternate Electrical Power System with Renewable Energy Sources School of Renewable Energy North China Electric Power University Beijing 102206 China

胶体量子点因其性质稳定、可溶液加工、发光颜色易于调节、色彩饱和度高等优点在固体照明、平板显示、红外通讯等领域引起人们高度关注。本文详细介绍了最近胶体量子点电致发光领域取得的重要进展,包括基于II-VI族(CdSe、CdTe、PbS、PbS... 详细信息

胶体量子点因其性质稳定、可溶液加工、发光颜色易于调节、色彩饱和度高等优点在固体照明、平板显示、红外通讯等领域引起人们高度关注。本文详细介绍了最近胶体量子点电致发光领域取得的重要进展,包括基于II-VI族(CdSe、CdTe、PbS、PbSe),III-V族(InAs、InP),和I-III-VI族(CuInS、CuInSe)的量子点电致发光二极管。

关键词：物理学进展征订启事征稿

Cloning,Characterization and Primary Function Study of a Novel Gene,Cymg1,Related to Family 2 Cystatins

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Acta Biochimica et Biophysica Sinica 2005年第1期37卷 11-18页

作者： Yang XIANG Dong-Song NIE jian WANG Xiao-jun tan Yun DENG Shu-Wei LUO Guang-Xiu LU~* Human Reproductive and Stem Cell Engineering Institute,Central South University,Changsha 410078,China Human Reproductive and Stem Cell Engineering Institute Central South University Changsha 410078 China Nuclear Physics Institute Academy of Sciences of the Czech Republic Rez Czech Republic

Cystatins are cysteine proteinase inhibitors,We found two expression sequence tags (ESTs),CA463109 and AV042522,from a mouse testis library using Digital differential display (DDD).By electricalhybridization,a novel gene,Cymgl(GenBank accession ***600990),which has a full length of 0.78 kb,and contains four exons and three introns,was cloned from a mouse testis eDNA *** gene is locatedin the 2G3 area of chromosome *** full eDNA encompasses the entire open reading frame,encoding 141amino acid *** protein has a cysteine protease inhibitor domain that is related to the family 2cystatins but lacks critical consensus sites important for cysteine protease *** characteristicsare seen in the CRES subfamily,which are related to the family 2 cystatins and are expressed specifically inthe male reproductive ***1 has a 44%(48/108)identity with mouse CRES and 30%(42/140)identity with mouse cystatin *** blot analysis showed that the Cymgl is specifically expressed inadult mouse *** location studies showed that the GFP-tagged CYMG 1 protein was localized in thecytoplasm of HeLa cells,lmmunohistochemistry revealed that the CYMG1 protein was expressed in mousetestes spermatogonium,spermatocytes,round spermatids,elongating spermatids and ***-PCRresults also showed that Cymgl was expressed in mouse testes and *** Cymgl expressionlevel varied in different developmental stages:it was low 1 week postpartum,steadily increased 2 to 5 weekspostpartum,and was highest 7 weeks *** expression level at 5 weeks postpartum was main-tained during 13 to 57 weeks *** Cymgl expression level in the testes over different develop-mental stages correlates with the mouse spermatogenesis and sexual maturation *** these indicatethat Cymgl might play an important role in mouse spermatogenesis and sexual maturation. Cystatins are cysteine proteinase inhibitors,We found two expression sequence tags(EST

关键词： cystatins gene cloning testis spermatogenesis sexual maturation

Molecular Cloning of MSRG-11 Gene Related to Apoptosis of Mouse Spermatogenic Cells

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Acta Biochimica et Biophysica Sinica 2005年第3期37卷 159-166页

作者： Yun DENG Dong-Song NIE jian WANG Xiao-jun tan Zhao-Yan NIE Hong-Mei YANG Liang-Sha HU Guang-Xiu LU Human Reproductive and Stem Cell Engineering Institute,Central South University,Changsha 410078,China HumanReproductiveandStemCellEngineeringInstitute CentralSouthUniversityChangsha410078China

Beginning with a new contig of the expressed sequence tags(Mm.63892)obtained bycomparing testis libraries with other tissue and cell line libraries using the digital differential display program,we cloned a new gene which is related to the apoptosis of mouse spermatogenic cells using the Genscanprogram and polymerase chain reaction(PCR)*** sequence data have been submitted to theGenBank database under accession number *** full cDNA length is 1074 bp,and the gene with7 exons and 6 introns is located in mouse chromosome 1 *** protein is recognized as a new member ofcahnodulin(CaM)binding protein family because the sequence contains three short calmodulin-binding motifscontaining conserved Ile and Gln residues(IQ motif)and is considered to play a critical role in interactions ofIQ motif-containing proteins with CaM *** putative protein encoded by this gene has 192 aminoacid residues with a theoretical molecular mass of 23.7 kDa and a calculated isoelectric point of *** shares no significant homology with any known protein in ***-PCR and Northern blotanalyses revealed that 1.3 kb MSRG-11 transcript was strongly expressed in adult mouse testis but weaklyexpressed in the spleen and *** MSRG-11 gene was expressed at various levels,faintly at twoweeks postpartum and strongly from three weeks postpartum in adult *** green fluorescence pro-duced by pEGFP-C2/MSRG-11 was detected in the cytoplasm of COS7 cells 24 h ***3.1(-)/MSRG-11 plasmid was constructed and introduced into COS7 cells using Lipofectamine 2000transfection reagent(Invitrogen,Carlsbad,USA).MSRG-11 can accelerate COS7 cell apoptosis,whichsuggests that this gene may play an important role in the development of mouse testes and is a candidate geneof testis-specific *** on these observations,it was considered that we cloned a new gene whichprobably accelerates spermatogenetic cell apoptosis in mouse.

关键词： MSRG-11 gene testis-specific expression spermatogenetic cell apoptosis IQ motif

Observation of topological charge transformations in acoustic vortex using passive periodic systems

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Science China(Physics,Mechanics & Astronomy) 2025年第1期Mechanics & Astronomy) .卷 140-147页

作者： Di-Chao Chen Xie Liu Changqing Xu Da-jian Wu Ying Cheng Xiao-jun Liu School of Physics and Technology Nanjing Normal University Key Laboratory of Modern Acoustics School of Physics Nanjing University

Vortex transmutation utilizes a periodic system, which not only enables the alteration of the topological charge(TC) of unstable input vortices but also facilitates their transformation into stable structures. This approach is crucial for investigating the characteristics of vortices in various wave systems. Here, we achieve acoustic vortex TC transmutation by employing a welldesigned dual-structured plate external system(DPES). The interactions between the acoustic vortex and the finite-order discrete rotational symmetry lead to the transformation of its topological charge when complete rotational symmetry is broken to Nthorder discrete symmetry. Our results experimentally demonstrate the acoustic vortex TC transmutation based on passive artificial structures, enabling numerous applications in particle manipulation and information multiplexing as well as advancing our understanding and control over free-space acoustic vortices.

关键词： acoustic vortex topological charge transformation artificial structure

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加强标准情报工作,迎接中国加入WTO

图书馆 2001年第4期 28-29,32页

作者：黄健谭军姚建文吴爱珍湖南省科技信息研究所长沙410001

本文论述了标准情报工作的重要性 ,预测了中国加入WTO后 ,中国企业面临的竞争环境。文章强调 ,图书情报工作人员应当改进标准情报服务工作 ,帮助中国企业争夺国际市场。

关键词：标准情报情报工作 WTO 标准文献馆藏建设标准信息宣传报道

实验室废水污染防治措施——以含铜实验废液应用于综合创新实验研究为例

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大学化学 2016年第11期31卷 72-75页

作者：秦建芳谭俊民弓巧娟运城学院应用化学系山西运城044000 康杰中学山西运城044000

将基础实验室含铜废液的处理、回收及检测创新性地设计为大型综合性实验课题,增加了学生理论与实际相结合的能力,培养了学生的环保意识;同时进行教学反思,对如何减少实验室废液提出了可行性建议,以期加强高校化学实验室的废液污染控制;... 详细信息

将基础实验室含铜废液的处理、回收及检测创新性地设计为大型综合性实验课题,增加了学生理论与实际相结合的能力,培养了学生的环保意识;同时进行教学反思,对如何减少实验室废液提出了可行性建议,以期加强高校化学实验室的废液污染控制;借此推动化学实验课程的教学改革,保护环境。

关键词：含铜实验废液综合设计性实验污染控制实验课程教学改革

Integrated Modeling of Process–Microstructure–Property Relations in Friction Stir Additive Manufacturing

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Acta Metallurgica Sinica(English Letters) 2020年第1期33卷 75-87页

作者： Zhao Zhang Zhi-jun tan jian-Yu Li Yu-Fei Zu jian-jun Sha State Key Laboratory of Structural Analysis for Industrial Equipment Department of Engineering MechanicsFaculty of Vehicle Engineering and MechanicsDalian University of TechnologyDalian 116024China School of Aeronautics and Astronautics Dalian University of TechnologyDalian 116024China

Friction stir additive manufacturing is a newly developed solid-state additive manufacturing *** material in the stirring zone can be re-stirred and reheated,and mechanical properties can be changed along the building *** integrated model is developed to investigate the internal relations of process,microstructure and mechanical *** heat source model is used to simulate the friction stir additive manufacturing process to obtain the temperature histories,which are used in the following microstructural *** Carlo method is used for simulation of recrystallization and grain *** evolution model is used for calculation of precipitate size *** property is then *** are used for validation of the predicted grains and *** indicate that the average grain sizes on diff erent layers depend on the temperature in stirring and re-stirring *** the increase in building height,average grain size is decreased and hardness is *** increase in layer thickness can lead to temperature decrease in reheating and re-stirring processes and then lead to the decrease in average grain size and increase of hardness in stir zone.

关键词： Additive manufacturing Friction stir welding Integrated model Precipitate Re-stirring Reheating

Identification of a dual functional betulinic acid analog for the treatment of osteoarthritis by phenotypic screening

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Science China Life Sciences 2025年第1期 300-302页

作者： Ze-Min Lin Mai Xiang Wen-Hui Wei Shu-Hui Fan Li Chen Jie Wang Xiao-Qian Yang Chun-Hao Yang Shi-jun He jian-Ping Zuo Laboratory of Immunopharmacology State Key Laboratory of Drug ResearchShanghai Institute of Materia MedicaChinese Academy of Sciences School of Pharmacy University of Chinese Academy of Sciences School of Pharmacy Nanjing University of Chinese Medicine State Key Laboratory of Drug Research Department of Medicinal ChemistryShanghai Institute of Materia MedicaChinese Academy of Sciences Innovation Research Institute of Traditional Chinese Medicine Shanghai University of Traditional Chinese Medicine Experiment Center for Science and Technology Shanghai University of Traditional Chinese Medicine

Dear Editor, Phenotypic drug discovery, which observes compound effects on physiology,has given way to targeting specific molecules, but has revived by using modern methods to find drugs based on therapeutic outcomes in disease models(Vincent et al., 2022). Osteoarthritis(OA) is a prevalent chronic joint disorder, primarily affecting knee joints, with osteoclast activation due to low-grade inflammation resulting in increased bone resorption and structural changes in the joint(Katz et al.,2021).

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