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研究队伍
姓 名:
 陈凯先
性 别:
 男
职 称:
 研究员
学 历:
 博士
电 话:
 021-50806600
传 真:
 021-50807188
电子邮件:
 kxchen@simm.ac.cn
个人主页:
通讯地址:
 上海市浦东新区祖冲之路555号 201203
简历:

陈凯先主要从事药物化学和创新药物研究。他长期致力于药物构效关系和生物活性小分子化合物结构预测的研究,并与其研究团队一起提出和改进了多种计算机辅助药物设计的方法和技术,包括分子疏水作用力场和药物构像研究的方法、药效基团搜寻方法、利用计算机构建具有结构多样性的分子库和模拟筛选的方法等,并应用于多种药物与生物大分子相互作用的分子模拟和理论研究。他积极开展基于药物与受体三维结构的药物设计研究,其中一些药物设计研究工作得到验证,发现了多种有望发展成新药的化合物。这些创新的研究工作促进了有机化学、生命科学和计算机科学的跨学科研究,受到国内外学术界的良好评价。
他先后承担国家重大科技专项、中科院创新重大专项、上海市科技攻关等多项国家和地方重大科研项目,并两次被科技部聘为“973”计划项目首席科学家,迄今已在国内外重要学术刊物上发表学术论文200篇,科研成果曾获国内外多项奖励,包括法国生物物理化学奖尼纳•舒可伦奖、何梁利科技进步奖和“上海巿科技精英”荣誉等 。他还积极参加国家和地方生物医药科技发展战略的研究和规划的制定,对我国药物研究创新体系的建设作出了贡献。

教育经历
1962.9-1967.8,复旦大学 物理二系放射化学专业, 本科毕业
1978.9-1985.2,中国科学院上海药物研究所研究生,获硕士、博士学位
1985.3-1988.6,法国巴黎生物物理化学研究所访问学者

工作经历
1968.10-1970.5,安徽省霍丘县城西湖军垦农场,班长
1970.5-1974.3,化工部中南制药厂(湖南邵阳),工人、技术员
1974.3-1978.8,湖南医药工业研究所,技术员
1988.6-1996.4,中国科学院上海药物研究所,副研、研究员、博导、副所长
1996.4-2004.12 中国科学院上海药物研究所,所长
1999.10,中国科学院,院士
2004.8-2008.9,中科院上海生命科学研究院,党委书记
2005.1-2014.3,中国科学院上海药物研究所,学术委员会主任
2005.3-2014.2,上海中医药大学,校长
2014.3,上海中医药大学,学术委员会主任
2014.4,中国科学院上海药物研究所,学位委员会主任


研究方向:
药物构效关系研究、药物分子设计、药物先导化合物的发现和优化、药物作用机制的理论计算和分子模拟研究

专家类别:
研究员;院士

职务:
中国科学院院士、上海药物所研究组长、博士研究生导师

科研成果:
1.药物设计方法研究
(1)药物分子活性结合构象分析
(2)基于药效团限制的分子对接
(3)分子三维相似性计算
(4)药物靶标识别
(5)基于蛋白质序列的靶标预测
(6)ADME/T性质预测
2.活性化合物发现研究:四氢原小檗碱类衍生物的合成以及在多巴胺D1、D2受体、5-HT1A受体及alpha 肾上腺素受体等靶点的生物活性研究
3.药物作用机理研究:钾离子通道配体作用机制研究

承担科研项目情况:
1.863,化合物药代动力学及毒性预测技术,承担人,2006.12-2010.12
2.重大专项,抗肿瘤药物早期成药性评价,项目参加者,2012.1-2015.12
3.863,靶标发现和药物分子设计关键技术发展和软件产品研发,参加者,2012.1-2015.12

社会任职:

上海市科学技术协会 主席
中国中西医结合学会 会长
中国药学会 副理事长
中国药学会药化专业委员会 主任委员
中国化学会 常务理事
中国化学会计算机专业委员会 主任委员
上海市药学会 名誉理事长
上海市化学会 副理事长
上海市医学会 名誉理事长
科技部重大科技专项总体专家组 技术副总师
国务院学位委员会(药学)学科评议组 召集人
国家药典委员会 执行委员
国际标准化组织/中医药技术委员会 主席咨询顾问
国家杰出青年科学基金评审委员会 副主任
中组部“千人计划”生物医药组 顾问专家
教育部科技委、战略委 委员
中医药管理局中药标准化技术委员会 主任委员
《中国药理学报》 顾问
《家庭用药》 名誉总编辑
《世界科学技术—中医药现代化》 学术主编
《中国药学杂志》 副主编
《转化医学研究》 副总编
《中国药物化学杂志》 副主编
《药学服务与研究》 编委
《中国科学院院刊》 编委
《医学研究杂志》 编委
《中国新药杂志》 编委
《中国新药与临床杂志》 编委
《分子科学学报》 编委
《药学学报》 编委
《国际药学研究杂志》 编委
《中国天然药物杂志》 编委
《中国医药导报》 编委
《药学进展》 编委
《中国中西医结合杂志》 编委
《中国化学快报》 编委
《Chinese Herbal Medicines》 编委
《Current Traditional Medicine》 编委 2014


获奖及荣誉:
1985,中国科学院科技进步奖”二等奖
1986,法国生物物理化学所“Nine Choucroun奖”
1991,国务院学位委员会授予“做出突出贡献的中国博士学位获得者”称号
1994,中国科学院“有突出贡献的中青年专家”
1997,中国科学院自然科学奖”二等奖
1997,被评为“上海市十大科技精英”
1997,被评为“上海市劳动模范”
1998,中国科学院自然科学奖”二等奖
1999,上海市科技进步奖”三等奖
2000,“863”计划突出贡献先进个人
2001,何梁何利科技进步奖
2002,上海市“十佳好校长(所长)”
2003,浦东开发杰出人才
2005,浦东自主创新领军人才
2008,973计划优秀研究团队—陈凯先首席科学家
2009,张江“科技领军精英奖”

代表论著:

1. Jianlong Peng, Jing Lu, Qiancheng Shen, Mingyue Zheng*, Xiaomin Luo*, Weiliang Zhu, Hualiang Jiang, Kaixian Chen, In Silico Site of Metabolism (SOM) Prediction for Human UGT Catalyzed Reactions, Bioinformatics, 2014, 30, 398-405.

2. Jing Lu1, Jianlong Peng1, Jinan Wang, Qiancheng Shen, Yi Bi, Likun Gong, Mingyue Zheng*, Xiaomin Luo*, Weiliang Zhu, Hualiang Jiang, Kaixian Chen, Estimation of Acute Oral Toxicity in Rat Using Local Lazy Learning, J. Cheminf., 2014, 6:26.

3. Ying-tao LIU, Yi LI, Zi-fu HUANG1, Zhi-jian XU, Zhuo YANG, Zhu-xi CHEN, Kai-xian CHEN, Ji-ye SHI, Wei-liang ZHU, Multi-algorithm and multi-model based drug target prediction and web server, Acta Pharmacologica Sinica, 2014, 35, 419

4. Yuan-yuan WANG, Li LI, Tian-tian CHEN, Wu-yan CHEN, Ye-chun XU, Microsecond molecular dynamics simulation of Aβ42 and identification of a novel dual inhibitor of Aβ42 aggregation and BACE1 activity, Acta Pharmacologica Sinica, 2013, 1-8, doi: 10.1038/aps.2013.55

5. ZENG Peng, ZHANG Yong, PAN Chen, JIA Qi, GUO Fu-jiang, ZHU Wei-liang, LI Yi-ming, CHEN Kai-xian, Phenolic constituents from Lysimachia patungensis, Acta Pharmaceutica Sinica, 2013, 48(3), 377-382

6. Xian Liu, Qiancheng Shen, Jing Li, Shanshan Li, Cheng Luo, Weiliang Zhu, Xiaomin Luo, Mingyue Zheng, Hualiang Jiang, In Silico Prediction of Cytochrome P450-Mediated Site of Metabolism (SOM), Protein & Peptide Letters, 2013, 20, 279-289

7. Yuan Xu, Xian Liu, Shanshan Li, Nannan Zhou, Likun Gong, Cheng Luo, Xiaomin Luo, Mingyue Zheng, Hualiang Jiang, Kaixian Chen, Combinatorial Pharmacophore Modeling of Organic Cation Transporter 2 (OCT2) Inhibitors: Insights into Multiple Inhibitory Mechanisms, Mol. Pharmaceutics, 2013, 10, 4611-4619

8. Xing Xu, Yin Lu, Lili Chen, Jing Chen, Xiaomin Luo, Xu Shen, Identification of 15d-PGJ2 as an antagonist of farnesoid X receptor: Molecular modeling with biological evaluation, Steroids, 2013, 78, 813-822

9. Jing Li, Xian Liu, Shanshan Li, Yulan Wang, Nannan Zhou, Cheng Luo, Xiaomin Luo, Mingyue Zheng, Hualiang Jiang, Kaixian Chen, Identification of Novel Small Molecules as Inhibitors of Hepatitis C Virus by Structure-Based Virtual Screening, Int. J. Mol. Sci., 2013, 14, 22845-22856

10. Bo Li, Gaihong Wang, Mu Yang, Zhijian Xu, Bubing Zeng, Heyao Wang, Jingshan Shen, Kaixian Chen, Weiliang Zhu, Overman rearrangement and PomeranzeFritsch reaction for the synthesis of benzoazepinoisoquinolones to discover novel antitumor agents, European Journal of Medicinal Chemistry, 2013, 70, 677-684

11. Y. Xu, Q. Shen, X. Liu, J. Lu, S. Li, C. Luo, L. Gong, X. Luo, M. Zheng, H. Jiang, Computational Models for Predicting Interactions with Membrane Transporters, Current Medicinal Chemistry, 2013, 20, 2118-2316

12. Peng Zeng, YongZhang, ChenPan, QiJia, FujiangGuo, YimingLi, Weiliang Zhu, KaixianChen, Advances instudyingofthepharmacologicalactivities and structure–activity relationshipsofnatural C-glycosylflavonoids, Acta Pharmaceutica Sinica B, 2013, 3(3), 154-162

13. Jing LI, Yun DU, Xian LIU, Qian-cheng SHEN, Ai-long HUANG, Ming-yue ZHENG, Xiao-min LUO, Hua-liang JIANG, Binding sensitivity of adefovir to the polymerase from different genotypes of HBV: molecular modeling, docking and dynamics simulation studies, Acta Pharmacologica Sinica, 2013, 34, 319-328

14. Shanshan Li, Yuan Xu, Qiancheng Shen, Xian Liu, Jing Lu, Yadong Chen, Tao Lu, Cheng Luo, Xiaomin Luo, Mingyue Zheng, Hualiang Jiang, Non-Covalent Interactions with Aromatic Rings: Current Understanding and Implications for Rational Drug Design, Current Pharmaceutical Design, 2013, 19, 6522-6533

15. Yingtao Liu, Zhijian Xu, Zhuo Yang, Kaixian Chen, Weiliang Zhu, A knowledge-based halogen bonding scoring function for predicting protein-ligand interactions, J Mol Model, 2013, 19, 5015-5030

16. Ping Li, Zhuxi Chen, Haiyan Xu, Haifeng Sun, Hao Li, Hong Liu, Huaiyu Yang, Zhaobing Gao, Hualiang Jiang, Min Li, The gating charge pathway of an epilepsy-associated potassium channel accommodates chemical ligands, Cell Research, 2013, 23, 1106-1118

17. Haifeng Sun, Liyuan Zhu, Huicui Yang, Wangke Qian, Lin Guo, Shengbin Zhou, Bo Gao, Zeng Li,Yu Zhou, Hualiang Jiang, Kaixian Chen, Xuechu Zhen, Hong Liu, Asymmetric total synthesis and identification of tetrahydroprotoberberine derivatives as new antipsychotic agents possessing a dopamine D1, D2 and serotonin 5-HT1A multi-action profile, Bioorg. Med. Chem., 2013, 21, 856-868

18. Jiahui Wu, Dengyou Zhang, Lei Chen, Jianneng Li, Jianling Wang, Chengqing Ning, Niefang Yu, Fei Zhao, Dongying Chen, Xiaoyan Chen, Kaixian Chen, Hualiang Jiang, Hong Liu, Dongxiang Liu, Discovery and Mechanism Study of SIRT1 Activators that Promote the Deacetylation of Fluorophore-Labeled Substrate, J. Med. Chem., 2013, 56, 761-780

19. Di-Liang Guo, Xing-Jie Zhang, Rui-Rui Wang, Yu Zhou, Zeng Li, Jin-Yi Xu, Kai-Xian Chen, Yong-Tang Zheng, Hong Liu, Structural modifications of 5,6-dihydroxypyrimidines with anti-HIV activity, Bioorg. Med. Chem. Lett., 2012, 22, 7114–7118

20. Jing LI, Yun DU, Xian LIU, Qian-cheng SHEN, Ai-long HUANG, Ming-yue ZHENG, Xiao-min LUO, Hua-liang JIANG, Binding sensitivity of adefovir to the polymerase from different genotypes of HBV: molecular modeling, docking and dynamics simulation studies, Acta Pharmacologica Sinica, 2012, 12, 1-10

21. Qiancheng Shen, Mingyue Zheng, Jing Lu, Cheng Luo, Weiliang Zhu, Kaixian Chen, Xiaomin Luo, Hualiang Jiang. SOMEViz: a Web Service for Site of Metabolism Estimating and Visualizing. Protein Peptide Lett, 2012; 19(9):905-9.

22. Yong Wang, Jing Lu, Fei Wang, Qiancheng Shen, Mingyue Zheng, Xiaomin Luo, Weiliang Zhu, Hualiang Jiang, Kaixian Chen. Estimation of Carcinogenicity using Molecular Fragments Tree. J Chem Inf Model 2012, 52, 1994–2003

23. Dengyou Zhang, Haifeng Sun, Lei Zhang, Yu Zhou, Chunpu Li, Hualiang Jiang, Kaixian Chen, and Hong Liu.* An Expedient Pd/DBU Mediated Cyanation of Aryl/Heteroaryl Bromides With K4Fe(CN)6. ChemComm 2012, 48, 2909–2911.

24. Daizong Lin, Wangke Qian, Rolf Hilgenfeld, Hualiang Jiang, Kaixian Chen, Hong Liu.* Improved Synthesis of Rupintrivir SCIENCE CHINA Chemistry 2012, 55(6),1101-1107.

25. Zhongjie Liang, Xiao Ding, Jing Ai, Limin Chen,Hengshuai Wang, Xiangqian Kong, Lianchun Li, Fei Ye, Sisheng Ouyang, Hong Liu, Cheng Luo, Meiyu Geng, Hualiang Jiang, Kaixian Chen, Discovering potent inhibitors against c-Met kinase: molecular design, organic synthesis and bioassay, Organic & Biomolecular Chemistry, 2012, 10, 421-430

26. Qian Ba, Miao Hao, He Huang, Junmei Hou, Shichao Ge, Zhuzhen Zhang, Jun Yin, Ruiai Chu, Hualiang Jiang, Fudi Wang, Kaixian Chen, Hong Liu, and Hui Wang, Iron Deprivation Suppresses Hepatocellular Carcinoma Growth in Experimental Studies, Clin Cancer Res , 2011;17:7625-7633

27. Jiang Wang, Lei Zhang, Hualiang Jiang, Kaixian Chen, and Hong Liu, Application of Nickel(ii) Complexes to the Efficient Synthesis of α-, or β-Amino Acids, CHIMIA , 2011, 65, No. 12

28. Diliang Guo, Tao Chen, Deju Ye, Jinyi Xu, Hualiang Jiang, Kaixian Chen, Hui Wang, Hong Liu, Cell-Permeable Iminocoumarine-Based Fluorescent Dyes for Mitochondria, ORGANIC LETTERS , 2011 Vol. 13, No. 11 2884-2887

29. Haifeng Sun, He Huang, Dengyou Zhang, Enguang Feng, Wangke Qian, Lei Zhang, Kaixian Chen, Hong Liu, Synthesis of 4-Aryl-2(5H)-furanones by Gold(I)-Catalyzed Intramolecular Annulation, Adv. Synth. Catal. 2011, 353, 1413-1419

30. Mingyue Zheng, Bing Xiong, Cheng Luo, Shanshan Li, Xian Liu, Qiancheng Shen, Jing Li, Weiliang Zhu, Xiaomin Luo, Hualiang Jiang, Knowledge-based Scoring Functions in Drug Design: 3. A Two-Dimensional Knowledge-Based Hydrogen-Bonding Potential for the Prediction of Protein-Ligand Interactions. J Chem Inf Model, 2011, 51, 2994-3004

31. Zhijian Xu, Zheng Liu, Tong Chen, TianTian Chen, Zhen Wang, Guanghui Tian, Jing Shi, Xuelan Wang, Yunxiang Lu, Xiuhua Yan, Guan Wang, Hualiang Jiang, Kaixian Chen, Shudong Wang, Yechun Xu, Jingshan Shen, Weiliang Zhu. Utilization of Halogen Bond in Lead Optimization: a Case Study of Rational Design of Potent Phosphodiesterase Type 5 (PDE5) Inhibitors. J. Med. Chem. 2011, 54, 5607-5611.

32. Jing Lu, Mingyue Zheng, Yong Wang, Qiancheng Shen, Xiaomin Luo, Hualiang Jiang, Kaixian Chen, Fragment-based prediction of skin sensitization using recursive partitioning, J Comput Aided Mol Des (2011) 25:885-893

33. Zhongjie Liang, Lianchun Li, Yuanyuan Wang, Limin Chen, Xiangqian Kong, Yao Hong, Lefu Lan, Mingyue Zheng, Cai Guang-Yang, Hong Liu, Xu Shen, Cheng Luo, Keqin Kathy Li, Kaixian Chen, Hualiang Jiang, Molecular Basis of NDM-1, a New Antibiotic Resistance Determinant, PLoS ONE, 6(8) e23606

34. Zhongjie Liang, Dengyou Zhang, Jing Ai, Limin Chen,Hengshuai Wang, Xiangqian Kong, Hong Liu, Cheng Luo*, Meiyu Geng, Hualiang Jiang, Kaixian Chen,Identification and synthesis of N0-(2-oxoindolin-3-ylidene)hydrazide derivatives against c-Met kinase, Bioorg Med Chem Letter, 2011 Apr 22. Epub ahead of print

35. Qiancheng Shen, Bing Xiong, Mingyue Zheng, Xiaomin Luo, Cheng Luo, Xian Liu, Yun Du, Jing Li, Weiliang Zhu, Jingkang Shen, Hualiang Jiang, Knowledge-based scoring functions in drug design: 2. Can the knowledge base be enriched? J Chem Inf Model 2011, 51, 386-397

36. Jinan Wang,Huaiyu Yang,Zhili Zuo,Xiuhua Yan,Yong Wang,Xiaomin Luo,Hualiang Jiang,Kaixian Chen, and Weiliang Zhu, Molecular Dynamics Simulations on the Mechanism of Transporting Methylamine and Ammonia by Ammonium Transporter AmtB. , J. Phys. Chem. B , 2010, 114, 15172-15179

37. Yu Feng, Xiao Ding, Tao Chen, Lili Chen , Fang Liu, Xu Jia, Xiaomin Luo,Xu Shen, Kaixian Chen, Hualiang Jiang, Hui Wang, Hong Liu, Dongxiang Liu, Design, Synthesis and Interaction Study of Quinazoline-2(1H)-Thione Derivatives as Novel Bcl-xL Inhibitors, Journal of Medicinal Chemistry, 2010, 53, 3465-3479

38. He Huang, Qin Chen,Xin Ku, Linghua Meng, Liping Lin, Xiang Wang, Caihua Zhu, Yi Wang, Zhi Chen, Ming Li, Hualiang Jiang, Kaixian Chen, Jian Ding , Hong Liu, A series of α-heterocyclic carboxaldehyde thiosemicarbazones inhibit topoisomerase IIα catalytic activity, Journal of Medicinal Chemistry, 2010, 53, 3048-3064

39. Haifeng Sun, Deju Ye, Hualiang Jiang, Kaixian Chen, and Hong Liu, One-pot Approach for C-C Bond Formation through Ru-amino Complex Catalyzed Tandem Aldol Reaction/Hydrogenation, Synthesis, 2010, 15, 2577-2582

40. Lei Chen, Yu Feng, Yinqiu Zhou, Weiliang Zhu, Xu Shen, Kaixian Chen, Hualiang Jiang and Dongxiang Liu, Dual role of Zn2+ in maintaining structural integrity and suppressing deacetylase activity of SIRT1, Journal of Inorganic Biochemistry, 2010, 104, 180-185

41. Yong Wang, Mingyue Zheng, Jianfeng Xiao, Yuxiang Lu, Fei Wang, Jin Lu, Xiaomin Luo, Weiliang Zhu, Hualiang Jiang and Kaixian Chen, Using support vector regression coupled with the genetic algorithm for predicting acute toxicity to the fathead minnow, SAR and QSAR in Environmental Research, 2010, 21: 5, 559-570

42. Diliang Guo, He Huang, Yu Zhou, Jinyi Xu, Hualiang Jiang, Kaixian Chen and Hong Liu, Ligand-free iron/copper cocatalyzed N-arylations of aryl halides with amines under microwave irradiation, Green Chemistry 2010, 12, 276-281

43. Xiaofeng Liu, Sisheng Ouyang, Biao Yu, Kai Huang, Yabo Liu, Sisuan Zheng, Zhihua Li, Honglin Li, Hualiang Jiang. PharmMapper Server: a web server for potential drug target identification via pharmacophore mapping approach. Nucleic Acids Res., 2010, doi:10.1093/nar/gkq300.

44. Xiaofeng Liu, Hua Xie, Honglin Li, Cheng Luo, Hualiang Jiang. Discovery and SAR of thiazolidine-2,4-dione analogues as insulin-like growth factor 1-receptor (IGF-1R) inhibitors via hierarchical virtual screening., J. Med. Chem., 2010, 53, 2661–2665.

45. Jian Zhang, Chenjing Li, Ting Shi, Kaixian Chen, Xu Shen, Hualiang Jiang, Lys169 of Human Glucokinase Is a Determinant for Glucose Phosphorylation: Implication for the Atomic Mechanism of Glucokinase Catalysis, PLoS ONE, 2009, 4 (7), e6304

46. He Huang, Hualiang Jiang, Kaixian Chen, and Hong Liu, A Simple and Convenient Copper-Catalyzed Tandem Synthesis of Quinoline-2-carboxylates at Room Temperature Journal of Organic Chemistry 2009,74, 5476-5480.

47. Deju Ye, Jiang Wang, Kunqian Yu, Yu Zhou, Hualiang Jiang, Kaixian Chen and Hong Liu, Current Strategies for the Discovery of K+ Channel Modulators Current Topics in Medicinal Chemistry, 2009, 9, 348-361

48. Zhili Zuo, Oi Wah Liew, Gang Chen, Pek Ching Jenny Chong, Siew Hui Lee, Kaixian Chen, Hualiang Jiang, Chum Mok Puah and Weiliang Zhu, Mechanism of NS2B-Mediated Activation of NS3pro in Dengue Virus: Molecular Dynamics Simulations and Bioassays JOURNAL OF VIROLOGY, 2009, 83, 1060-1070

49. Lingyan He, Liang Zhang, Xiaofeng Liu, Xianghua Li, Mingyue Zheng, Honglin Li, Kunqian Yu, Kaixian Chen, Xu Shen, Hualiang Jiang and Hong Liu, Discovering Potent Inhibitors Against the Hydroxyacyl-Acyl Carrier Protein Dehydratase (FabZ) of Helicobacter pylori: Structure-Based Design, Synthesis, Bioassay, and Crystal Structure Determination, J. Med. Chem.2009, 52 (8), 2465-2481

50. Mingyue Zheng, Xiaomin Luo, Qiancheng Shen,Yong Wang, Yun Du, Weiliang Zhu and Hualiang Jiang, Site of Metabolism (SOM) Prediction for Six Biotransformations Mediated by Cytochromes P450, Bioinformatics,Vol. 25 no. 10 2009, pages 1251-1258

51. Xiaofeng Liu, Fang Bai, Sisheng Ouyang, Xicheng Wang, Honglin Li, Hualiang Jiang. Cyndi: a multi-objective evolution algorithm based method for bioactive molecular conformational generation. BMC Bioinformatics, 2009, 10, 101