基本信息
许叶春  女  博导  中国科学院上海药物研究所
电子邮件: ycxu@simm.ac.cn
通信地址: 上海市松涛路646号101室
邮政编码:

招生信息

   
招生专业
1007Z1-药物设计学
招生方向
基于结构的药物分子设计
蛋白质与配体的识别分子机制研究

教育背景

2005-07--以色列魏茨曼科学研究所   博士后
2001-09--中国科学院上海药物研究所   博士
1999-09--华东师范大学化学系   硕士
1995-09--华东师范大学化学系   学士

工作经历

   
工作简历
2009-10~现在, 中国科学院上海药物研究所, ****,课题组长
2005-07~现在, 以色列魏茨曼科学研究所, 博士后
2004-07~现在, 中国科学院上海药物研究所, 助理研究员
2001-09~现在, 中国科学院上海药物研究所, 博士
1999-09~现在, 华东师范大学化学系, 硕士
1995-09~现在, 华东师范大学化学系, 学士

教授课程

药物化学(药物设计)

专利与奖励

   
奖励信息
(1) 中科院-诺和诺德长城教授奖, , 部委级, 2009
(2) 全国百篇优秀博士论文, , 国家级, 2006
专利成果
( 1 ) 杂环取代苯乙烯类化合物及其用途, 2016, 第 3 作者, 专利号: CN201510876250.6
( 2 ) 2,4-二取代-环烷基[d]嘧啶类化合物及其用途, 2014, 第 2 作者, 专利号: CN201310004361.9

出版信息

   
发表论文
(1) Structure-based discovery of PDEs inhibitors., Curr. Top. Med. Chem., 2016, 通讯作者
(2) Structural and thermodynamic characterization of protein−ligand interactions formed between lipoprotein-associated phospholipase A2 and inhibitors., J. Med. Chem., 2016, 通讯作者
(3) Understanding voltage gating of providencia stuartii porins at atomic level., PLoS Comput. Biol., 2015, 通讯作者
(4) Varied probability of staying collapsed/extended at the conformational equilibrium of monomeric A40 and A42., Sci. Rep., 2015, 通讯作者
(5) Discovery of anilinopyrimidines as dual Inhibitors of c-Met and VEGFR-2: synthesis, SAR, and cellular activity., ACS Med. Chem. Lett., 2014, 通讯作者
(6) Thermodynamic and structural characterization of halogen bonding in protein-ligand interactions: a case study of PDE5 and its inhibitors., J. Med. Chem., 2014, 通讯作者
(7) Palladium-catalyzed N-arylation of 2-aminobenzothiazole-4-carboxylates/carboxamides: facile synthesis of PARP14 inhibitors., Tetrahedron, 2014, 通讯作者
(8) Discovery of potent N-(isoxazol-5-yl)amides as HSP90 inhibitors., Eur. J. Med. Chem., 2014, 通讯作者
(9) Novel fatty acid binding protein 4 (FABP4) inhibitors: Virtual screening, synthesis and crystal structure determination., Eur. J. Med. Chem., 2014, 通讯作者
(10) Design, synthesis and biological evaluation of bivalent ligands against A1-D1 receptor heteromers., Acta Pharmacol. Sin., 2013, 通讯作者
(11) Design, synthesis and biological evaluation of a series of benzo[de][1,7]naphthyridin-7(8H)-ones bearing a functionalized longer chain appendage as novel PARP1 inhibitors., J. Med. Chem., 2013, 通讯作者
(12) Microsecond molecular dynamics simulation of Aβ42 and identification of a novel dual inhibitor of Aβ42 aggregation and BACE1 activity., Acta Pharmacol. Sin., 2013, 通讯作者
(13) Virtual screening and structure-based discovery indole acylguanidines as potent β-secretase (BACE1) inhibitors., Molecules, 2013, 通讯作者
(14) Discovery of pyrazole as C-terminus of selective BACE1 inhibitors., Eur. J. Med. Chem., 2013, 通讯作者
(15) Exploration of the 5-bromopyrimidin-4(3H)-ones as potent inhibitors of PDE5., Bioorg. Med. Chem. Lett., 2013, 通讯作者
(16) Flexibility of the flap in the active site of BACE1 as revealed by crystal structures and MD simulations., Acta Crystallogr. D (Biol. Crystallogr.), 2012, 通讯作者
(17) Dynamic behaviour of ubiquitin receptor S5a in free and complex with Κ48-linked diubiquitin., Mol. Simulat., 2012, 通讯作者
(18) Multisubstituted quinoxalines and pyrido[2,3-d]pyrimidines: synthesis and SAR study as tyrosine kinase c-Met inhibitors., Bioorg. Med. Chem. Lett., 2012, 通讯作者
(19) Design, synthesis, and pharmacological evaluation of monocyclic pyrimidinones as novel inhibitors of PDE5., J. Med. Chem., 2012, 通讯作者
(20) Cyanobacterial peptides as a prototype for the design of potent β-secretase inhibitors and the development of selective chemical probes for other aspartic proteases., J. Med. Chem., 2012, 通讯作者
(21) Utilization of Halogen Bond in Lead Optimization: a Case Study of Rational Design of Potent Phosphodiesterase Type 5 (PDE5) Inhibitors., J. Med. Chem., 2011, 通讯作者
(22) Long route or shortcut A molecular dynamics study of traffic of thiocholine within the active-site gorge of acetylcholinesterase., Biophys. J., 2010, 通讯作者
(23) Flexibility of aromatic residues in the active-site gorge of acetylcholinesterase: X-ray vs MD., Biophys. J., 2008, 第 1 作者
(24) Induced-fit of preexisting equilibrium dynamics Lessons from protein crystallography and MD simulations on acetylcholinesterase and implications for structure-based drug design., Prot. Sci., 2008, 第 1 作者
(25) Blocking of the nicotinic acetylcholine receptor ion channel by chlorpromazine, a noncompetitive inhibitor: a molecular dynamics simulation study.,  J. Phys. Chem. B, 2006, 第 1 作者
(26) Molecular dynamics of nicotinic acetylcholine receptor correlating biological functions. , Curr. Prot. Pept. Sci., 2006, 第 1 作者
(27) Conformational dynamics of the nicotinic acetylcholine receptor channel: a 35-ns molecular dynamics simulation study. , J. Am. Chem. Soc. , 2005, 第 1 作者
(28) Influence of water molecule on cation-p interaction: ab initio second order M?ller-Plesset perturbation theory (MP2) calculations. , J. Phys. Chem. B, 2005, 第 1 作者
(29) Conformational transition of amyloid b-peptide, PNAS, 2005, 第 1 作者
(30) Steered molecular dynamics simulations of protein-ligand interactions., Science in China Ser. B Chemistry, 2004, 第 1 作者
(31) How does huperzine A enter and leave the binding gorge of acetylcholinesterase steered molecular dynamics simulation. , J. Am. Chem. Soc., 2003, 第 1 作者

科研活动

   
科研项目
( 1 ) 基于结构的药物设计, 主持, 国家级, 2015-01--2017-12
( 2 ) 基于蛋白质-蛋白质相互作用机制的抗老年痴呆药物分子设计, 主持, 国家级, 2012-01--2015-12
( 3 ) 基于GPCR 结构与功能的药物发现关键技术发展与平台建设, 参与, 国家级, 2012-01--2015-12
( 4 ) 针对蛋白质机器动态结构的药物设计技术, 参与, 国家级, 2016-06--2021-05
( 5 ) 以戈谢氏病为原型的神经退行性疾病治疗靶标研究, 主持, 国家级, 2016-10--2019-09
( 6 ) 癌症、糖尿病与感染性疾病新药研究与软件应用验证, 主持, 国家级, 2017-07--2020-12
参与会议
(1)Key Water Molecules and Halogen Bonding in Structure-based PDE5-ligand Design   第十二届中美华人化学教授会议   2016-06-23
(2)Understanding Functional Conformations of Providencia stuartii Porins at Atomic Level   中德双边会议   2016-06-20
(3)The dynamics relevant to ligand traffic in AChE   2015-12-09
(4)Structure-based Design of Potent PDE5 inhibitors.   2015年皇后镇分子生物学(上海)会议——药物发现与前沿技术   2015-03-19
(5)Structure-based Design and Discovery of Potent Phosphodiesterase type 5 Inhibitors   第12届上海结构生物学合作网络会议   2013-12-07
(6)基于结构的PDE5抑制剂设计与发现   2013年全国药物化学学术会议   2013-11-01
(7)Abeta的构象转变及其聚集机制研究   第十二届全国计算(机)化学学术会议   2013-10-21
(8)The dynamic behavior of aromatic residues along the active-site gorge of AChE and their relationship to ligand traffic   2013-05-05
(9)The dynamic behavior of aromatic residues along the active-site gorge of AChE and their relationship to ligand traffic   2012-06-03
(10)抗老年痴呆症靶标蛋白质的动力学模拟研究(AChE)   第八届上海结构生物学合作网络会议   2011-10-22
(11)Rational Design of Potent Phosphodiesterase 5 Inhibitors   2011-09-19
(12)年痴呆症相关药物靶标的分子动力学模拟研究   第十一届全国计算(机)化学学术会议   2011-08-05