CHEN Kaixian
Professor/Ph.D candidate supervisor, Principal Investigator
Drug Discovery and Design Center (DDDC)
Personal Homepage
CONTACT
kxchen@simm.ac.cn
021-50806600
201203
555 Zu Chong Zhi Road, Zhang Jiang Hi-Tech Park, Pudong, Shanghai, P.R.China
Biography
Prof. CHEN Kaixian has committed himself to research in the areas of organic chemistry, medicinal chemistry and drug design for many years. Through theoretical calculation and molecular modeling, his group has developed and improved many methods and techniques for drug design, studied in depth structure-function relationships of many biological macromolecules, structure-activity relationships as well as mechanism of action of a significant number of biologically active small molecules. Focusing on a series of important drug targets, his team has conducted high throughput virtual screenings, lead discovery researches, prediction and design of biological active small molecules. Through these studies, Prof. Chen has promoted the interdisciplinary exchanges and integrations among medicinal chemistry, life sciences, computer science and informatics, achieving a contribution towards innovative drug research in China.
EDUCATION
Sept.1962 - Aug.1967,Studied in Dept. of Chemistry, Fudan University, undergraduate student
Oct.1978 - Feb.1982,Studied as a postgraduate student of Master Degree in SIMM, conferred the Master Degree
Mar.1982 - Feb. 1985,Studied as a candidate of Ph. D. in SIMM, conferred the Ph. D. Degree
1985 - 1988,Visiting scholar in Prof. Bernard Pullman’s Laboratory, Institute de Biologie Physico-chimique, Paris and was awarded THE NINE CHOUCROUN PRIZE in Oct. 1986.
WORK EXPERIENCE
Jun.1970 - Feb.1974,Worked at Middle South China Pharmaceutical Factory in Hunan Province.
Mar.1974 - Sept.1978,Worked in Hunan Institute of Pharmaceutical Industry on technique of HPLC and its application.
Jun.1988 - present,Study on quantum pharmacology, QSAR and computer aided drug design, as an associate Professor, full professor, deputy director, Director, Chairman of the Academic Committee of SIMM
Since Oct.1999 Member of Chinese Academy of Sciences
Mar.2005 - Feb.2014,President of Shanghai University of Traditional Chinese Medicine (SUTCM)
Mar.2014,Chairman of the Academic Committee of SUTCM
Research Directions
QSAR, Molecular Drug Design, Discovery and Optimization of Lead Compounds
Grants & Research Projects
1.863,Ministry of Science and Technology (MOST),China Prediction technics for pharmacokinetics and toxicity of chemicals,Project Leader,2006.12-2010.12
2.National S&T Major Project,Ministry of Science and Technology (MOST),China Study of key technics for early druglikeness evaluation of nticancer drug,Project participator,2012.1-2015.12
3.863,Ministry of Science and Technology (MOST),China The development of key technics and software for target discovery and drug molecular design,Project participator,2012.1-2015.12
2.National S&T Major Project,Ministry of Science and Technology (MOST),China Study of key technics for early druglikeness evaluation of nticancer drug,Project participator,2012.1-2015.12
3.863,Ministry of Science and Technology (MOST),China The development of key technics and software for target discovery and drug molecular design,Project participator,2012.1-2015.12
Achievements
1. Development of Drug Design Methods
(1) Bioactive conformation analysis for drug molecules
(2) Virtual screening by pharamacophore constraint docking
(3) Molecular 3D similarity calculation
(4) Target identification by reversed pharmacophore searching
(5) Predicting Drug Target Based on Protein Sequence
(6) ADME/T Prediction
2. Drug Design Research:Design, synthesis, and biological evaluation of novel tetrahydroquinolines and pyrrolidones derivatives against dopamine receptors D1 and D2, and α-Adrenoceptor
3. Study of Mechanism of Drug-Target Interaction:Study of the interaction mechanism of potasium channel KCNQ2 and its ligand
(1) Bioactive conformation analysis for drug molecules
(2) Virtual screening by pharamacophore constraint docking
(3) Molecular 3D similarity calculation
(4) Target identification by reversed pharmacophore searching
(5) Predicting Drug Target Based on Protein Sequence
(6) ADME/T Prediction
2. Drug Design Research:Design, synthesis, and biological evaluation of novel tetrahydroquinolines and pyrrolidones derivatives against dopamine receptors D1 and D2, and α-Adrenoceptor
3. Study of Mechanism of Drug-Target Interaction:Study of the interaction mechanism of potasium channel KCNQ2 and its ligand
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Social Titles
Shanghai Association for science and technology,Chairman
Chinese Pharmaceutical Association,Vice president
China Chemical Society,Executive director
Acta Pharmacologica Sinica,Consultant
China Pharmaceutical Journal,associate editor
Chinese Pharmaceutical Association,Vice president
China Chemical Society,Executive director
Acta Pharmacologica Sinica,Consultant
China Pharmaceutical Journal,associate editor
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Awards & Honors
1986,The Nine Choucroun Prize
1997,Ten science and technology elite of Shanghai
1998,The second prize of the Natural Science Award of China Academy of Sciences
2001,HLHL prize for progress in science and technology
2008,Outstanding research team of 973 Program
1997,Ten science and technology elite of Shanghai
1998,The second prize of the Natural Science Award of China Academy of Sciences
2001,HLHL prize for progress in science and technology
2008,Outstanding research team of 973 Program
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Pubilcations
Full Publication List
Selected Publications
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
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