导师姓名： 陆绍永 专业代码： 100100
性别： 男 专业名称： 基础医学
培养单位： 基础医学院 三级学科/
专业领域：
导师类型： 硕士生导师 专业学位导师：
联系方式： 黄浦区重庆南路280号西4号楼105室
邮编： 200025 邮箱地址： lushaoyong@yeah.net

研究方向 (点击浏览详细信息)
计算化学生物学、药物设计/药物化学、生物信息学、化学生物学

社会任职
中国化学会会员
美国生物物理协会会员

科研项目 项目编号项目名称课题来源起止年月批准经费承担职责
** 开发变构调节方法学针对几类重要疾病靶标的理论研究和应用 国家自然科学基金面上项目 2021-01~2024-12 63万元 课题负责人
** PI3Kα/钙调蛋白协调调控K-Ras4B在胰腺导管腺癌中的分子机制及靶点识别 国家自然科学基金面上项目 2018-01~2021-12 65万元 课题负责人
20154Y0058 PI3Kα选择性抑制剂优化及成药性研究 上海市卫生局项目 2016-01~2018-12 2万元 课题负责人
** 新型SENP1抑制剂的设计、合成及抗前列腺癌活性的研究 国家自然科学基金 青年基金项目 2014-01~2016-12 23万元 课题负责人
2012M520046 SENP2抑制剂的设计、优化及在细胞信号通路中的应用 中国博士后科学基金面上资助(一等资助) 2012-11~2014-06 8万元 课题负责人

学术论文 作者论文标题期刊名出版年卷期页码
Li M, Rehman A, Liu Y, Chen K, Lu S （通讯作者） Dual roles of ATP-binding site in protein kinases: orthosteric inhibition and allosteric regulation Advances in Protein Chemistry and Structural Biology (IF: 3.014) 2021 in press
Wang Y, Yu Z, Xiao W, Lu S （通讯作者）, Zhang J. Allosteric binding sites at the receptor-lipid bilayer interface: novel targets for GPCR drug discovery. Drug Discovery Today (IF: 7.321) 2021 doi: 10.1016/j.drudis.2020.12.001.
Feng L, Lu S （共同第一作者）, Zheng Z, Chen Y, Zhao Y, Song K, Xue H, Jin L, Huang C, Li Y, Zhang J. Identification of an allosteric hotspot for additive activation of PPARgamma in anti-diabetic effects. Science Bulletin (IF: 9.511) 2021 in press
Ni D, Wei J, He X, Rehman AU, Li X, Qiu Y, Pu J, Lu S （通讯作者）, Zhang J Discovery of cryptic allosteric sites using reversed allosteric communication by a combined computational and experimental strategy. Chemical Science (IF: 9.346) 2021 DOI: 10.1039/d0sc05131d
Lu S （通讯作者）, Chen Y, Wei J, Zhao M, Ni D, He X, Zhang J Mechanism of allosteric activation of SIRT6 revealed by the action of rationally designed activators. Acta Pharmaceutica Sinica B (IF: 7.097) 2021 https://doi.org/10.1016/j.apsb.2020.09.010
Liu X, Lu S （共同第一作者）, Song K, Shen Q, Ni D, Li Q, He X, Zhang H, Wang Q, Chen Y, Li X, Wu J, Sheng C, Chen G, Lu X, Zhang J. Unraveling allosteric landscapes of allosterome with ASD Nucleic Acids Research (IF: 11.501) 2020 48, D394-D401.
He X, Ni D, Zhang H, Li X, Zhang J, Fu Q, Liu Y, Lu S. （通讯作者） Zinc-mediated conformational preselection mechanism in the allosteric control of DNA binding to the zinc transcriptional regulator (ZitR). Scientific Reports (IF: 3.998) 2020 10, 13276.
Ni D, Li Y, Qiu Y, Pu J, Lu S （通讯作者）, Zhang J. Combining allosteric and orthosteric drugs to overcome drug resistance. Trends in Pharmacological Sciences (IF: 13.503) 2020 41, 336-348.
Qiu Y, Li X, He X, Pu J, Zhang J, Lu S. （通讯作者） Computational methods-guided design of modulators targeting protein-protein interactions. European Journal of Medicinal Chemistry (IF: 5.572) 2020 207, 112764.
Lu S, Qiu Y, Ni D, He X, Zhang J Emergence of allosteric drug-resistance mutations: New challenges for allosteric drug discovery Drug Discovery Today (IF: 7.321) 2020 25, 177-184.
Li X, Ye M, Wang Y, Qiu M, Fu T, Zhang J, Zhou B, Lu S. （通讯作者） How do Parkinson’s disease-related mutations disrupt the dimerization of WD40 domain in LRRK2: a comparative molecular dynamics simulation study. （入选2020 PCCP (HOT Paper)热点论文） Physical Chemistry Chemical Physics (IF: 3.430) 2020 22, 20421-20433.
Li X, Dai J, Ni D, He X, Zhang H, Zhang J, Fu Q, Liu Y, Lu S. （通讯作者） Insight into the mechanism of allosteric activation of PI3Kα by oncoprotein K-Ras4B International Journal of Biological Macromolecules (IF: 5.162) 2020 144, 643-655.
Lu S, Shen Q, Zhang J. Allosteric methods and their applications: Facilitating the discovery of allosteric drugs and the investigation of allosteric mechanisms. (ESI TOP1% 高被引论文) Accounts of Chemical Research (IF: 20.832) 2019 52, 492?500
Lu S, Zhang J Small molecule allosteric modulators of G-protein-coupled receptors: Drug-target interactions. (ESI TOP1% 高被引论文) Journal of Medicinal Chemistry (IF: 6.205) 2019 62, 24-45.
Song K, Zhang J, Lu S. （通讯作者） Progress in Allosteric Database Advances in Experimental Medicine and Biology (IF: 2.450) 2019 1163, 65-87.
Ni D, Li X, He X, Zhang H, Zhang J, Lu S. （通讯作者） Drugging K-RasG12C through covalent inhibitors: Mission possible? Pharmacology & Therapeutics (IF: 10.557) 2019 202, 1-17.
Xu X, Chen Y, Fu Q, Ni D, Zhang J, Li X, Lu S （通讯作者） The chemical diversity and structure-based discovery of allosteric modulators for the PIF-pocket of protein kinase PDK1 Journal of Enzyme Inhibition and Medicinal Chemistry (IF: 4.673) 2019 34, 361-374.
Lu S, He X, Ni D, Zhang J Allosteric Modulator Discovery: From Serendipity to Structure-Based Design. (被F1000Prime推荐4次) Journal of Medicinal Chemistry (IF: 6.205) 2019 62, 6405-6421.
Lu S （通讯作者）, Ni D, Wang C, He X, Lin H, Wang Z, Zhang J. Deactivation pathway of Ras GTPase underlies conformational substates as targets for drug design ACS Catalysis (IF: 12.350) 2019 9, 7188-7196.
An X, Lu S （共同第一作者）, Song K, Shen Q, Huang M, Yao X, Liu H, Zhang J Are the apo proteins suitable for the rational discovery of allosteric drugs? Journal of Chemical Information and Modeling (IF: 4.549) 2019 59, 597-604.
Song K, Li Q, Gao W, Lu S （共同第一作者）, Shen Q, Liu X, Wu Y, Wang B, Lin H, Chen G, Zhang J. AlloDriver: a platform for the identification and analysis of cancer driver targets. Nucleic Acids Research (IF: 11.501) 2019 47, W315-W321.
Ni D, Lu S （通讯作者）, Zhang J. Emerging Roles of Allosteric Modulators in the Regulation of Protein-Protein Interactions (PPIs): A New Paradigm for PPI Drug Discovery Medicinal Research Reviews (IF: 9.300) 2019 39, 2314-2342.
Lu S, Ji M, Ni D, Zhang J Discovery of hidden allosteric sites as novel targets for allosteric drug design Drug Discovery Today (IF: 7.321) 2018 23, 359-365.
Ni D, Liu D, Zhang J, Lu S （通讯作者） Computational insights into the interactions between calmodulin and the c/nSH2 domains of the p85α regulatory subunit of PI3Kα: implication for PI3Kα activation by calmodulin. International Journal of Molecular Sciences (IF: 4.556) 2018 19,151
Huang Z, Zhao J, Deng W, Chen Y, Shang J, Song K, Zhang L, Wang C, Lu S, Yang X, He B, Min J, Hu Hao, Tan M, Xu J, Zhang Q, Zhong J, Sun X, Mao Z, Lin H, Xiao M, Chin YE, Jiang H, Xu Y, Chen G, Zhang J. Identification of a cellularly active SIRT6 allosteric activator. Nature Chemical Biology (IF: 12.587) 2018 14, 1118-1126.
Huang M, Song K, Liu X, Lu S （共同第一作者）, Shen Q, Wang R, Gao J, Hong Y, Li Q, Ni D, Xu J, Chen G, Zhang J AlloFinder: a strategy for allosteric modulator discovery and allosterome analyses Nucleic Acids Research (IF: 11.501) 2018 46, W451-W458
Ni D, Lu S （通讯作者）, Zhang J Methods applied for the allosteric site revelation. Encyclopedia of Analytical Chemistry 2018 DOI: 10.1002/18.a9614
Lu S, Zhang J Allosteric modulators Comprehensive Medicinal Chemistry III 2017 2, 276-296
Song K, Liu X, Huang W, Lu S （共同第一作者）, Shen Q, Zhang L, Zhang J Improved method for the identification and validation of allosteric sites Journal of Chemical Information and Modeling (IF: 4.459) 2017 57, 2358-2363.
Jiang H, Deng R, Yang X, Shang J, Lu S, Zhao Y, Song K, Liu X, Zhang Q, Chen Y, Chinn YE, Wu G, Li J, Chen G, Yu J, Zhang J Peptidomimetic inhibitors of APC-Asef interaction block colorectal cancer migration Nature Chemical Biology (IF: 12.587) 2017 13, 994-1001.
Lu S, Zhang J Designed covalent allosteric modulators: an emerging paradigm in drug discovery Drug Discovery Today (IF: 7.321) 2017 22, 447-453.
Nussinov R, Wang G, Tsai C-J, Jang H, Lu S, Banerjee A, Zhang J, Gaponenko V Calmodulin and PI3K signaling in KRAS cancers. Trends in Cancer (IF: 11.093) 2017 214-224
Ni D, Song K, Zhang J, Lu S （通讯作者） Molecular dynamics simulations and dynamic network analysis reveal the allosteric unbinding of monobody to H-Ras triggered by R135K mutation International Journal of Molecular Sciences (IF: 4.556) 2017 18, 2249
Shen Q, Wang G, Li S, Liu X, Lu S, Chen Z, Song K, Yan J, Geng L, Huang Z, Chen G, Zhang J ASD v3.0: unraveling allosteric regulation with structural mechanisms and biological networks. Nucleic Acids Research (IF: 11.501) 2016 44, D527-D535.
Lu S, Jang H, Zhang J, Nussinov R Inhibitors of Ras-SOS interactions ChemMedChem (IF: 3.124) 2016 11, 814-821.
Lu S, Jang H, Muratcioglu S, Gursoy A, Keskin O, Nussinov R, Zhang J. Ras conformational ensembles, allostery and signaling. (封面论文) Chemical Reviews (IF: 52.758) 2016 116, 6607-6665.
Lu S, Jang H, Gu S, Zhang J, Nussinov R. Drugging Ras GTPase: a comprehensive mechanistic and signaling structural view. (封面论文) Chemical Society Reviews (IF: 42.846) 2016 45, 4929-4952.
Li S, Shen Q, Su M, Liu X, Lu S, Chen Z, Wang R, Zhang J. Alloscore: a tool for predicting allosteric ligand-protein interactions. Bioinformatics (IF: 5.610) 2016 32, 1574-1576.
Lu S, Jang H, Nussinov R, Zhang J. The structural basis of oncogenic mutations G12, G13 and Q61 in small GTPase K-Ras4B Scientific Reports (IF: 3.998) 2016 6, 21949
Jang H, Banerjee A, Chavan TS, Lu S, Zhang J, Gaponenko V, Nussinov R. The higher level of complexity of K-Ras4B activation at the membrane FASEB Journal (IF: 4.996) 2016 4, 1643-1655.
Lu S, Banerjee A, Jang H, Zhang J, Gaponenko V, Nussinov R. GTP binding and oncogenic mutations may attenuate hypervariable region (HVR)-catalytic domain interactions in small GTPase K-Ras4B, exposing the effector binding site Journal of Biological Chemistry (IF：4.238) 2015 290, 28887-28900.
Huang W, Wang G, Shen Q, Liu X, Lu S, Geng L, Huang Z, Zhang J. ASBench: benchmarking sets for allosteric discovery Bioinformatics (IF: 5.610) 2015 31, 2598-2600.
Lu S, Deng R, Jiang H, Song H, Li S, Shen Q, Huang W, Nussinov R, Yu J, Zhang J. The mechanism of ATP-dependent allosteric protection of Akt kinase phosphorylation Structure (IF: 4.862) 2015 23, 1725-1734.
Lu S, Huang W, Zhang J. Recent computational advances in the identification of allosteric sites in proteins Drug Discovery Today (IF: 7.321) 2014 19, 1595-1600.
Huang Z, Mou L, Shen Q, Lu S （共同第一作者）, Li C, Liu X, Wang G, Li S, Geng L, Chen G, Zhang J. ASD v2.0: updated content and novel features focusing on allosteric regulation. Nucleic Acids Research (IF: 11.501) 2014 42, D510-D516.
Li X, Wang X, Tian Z, Zhao H, Liang D, Li W, Qiu Y, Lu S （通讯作者） Structural basis of valmerins as dual inhibitors of GSK3beta/CDK5 J. Mol. Model. 2014 20, 2407.
Lu S, Li S, Zhang J Harnessing allostery: a novel approach to drug discovery Medicinal Research Reviews (IF: 9.300) 2014 34, 1242-1285.
Lu S, Huang W, Wang Q, Shen Q, Li S, Nussinov R, Zhang J The structural basis of ATP as an allosteric modulator PLoS Computational Biology (IF: 4.700) 2014 10, e**
Zhao Y, Zhang X, Chen Y, Lu S （共同第一作者）, Peng Y, Wang X, Guo C, Zhou A, Zhang J, Luo Y, Shen Q, Ding J, Meng L, Zhang J Crystal structure of PI3K? complexed with PI103 and its derivatives: new directions for inhibitors design. ACS Medicinal Chemistry Letters (IF: 3.975) 2014 5, 138-142.
Lu SY, Huang ZM, Huang WK, Liu XY, Chen YY, Shi T, Zhang J How calcium inhibits the magnesium-dependent kinase GSK3b: a molecular simulation study Proteins (IF: 2.828) 2013 81, 740-753.
Huang W, Lu S （共同第一作者）, Huang Z, Liu X, Mou L, Luo Y, Zhao Y, Liu Y, Chen Z, Hou T, Zhang J Allosite: a method for predicting allosteric sites. Bioinformatics (IF: 5.610) 2013 29, 2357-2359.
Huang M, Lu S （共同第一作者）, Shi T, Zhao Y, Chen Y, Li X, Liu X, Huang Z, Zhang J. Conformational transition pathway in the activation process of allosteric glucokinase. PLoS ONE 2013 8, e55875
Lu S, Huang W, Li X, Huang Z, Liu X, Chen Y, Shi T, Zhang J. Insights into the role of magnesium triad in myo-inositol monophosphatase: metal mechanism, substrate binding, and lithium therapy. Journal of Chemical Information and Modeling (IF: 4.459) 2012 52, 2398-2409.
Lu SY, Jiang YJ, Zou JW, Wu TX. Effect of double mutations K214/A-E215/Q of FRATide on GSK3β: insights from molecular dynamics simulation and normal mode analysis. Amino Acids 2012 443, 267-277.
Lu SY, Jiang YJ, Zou JW, Wu TX. Molecular modeling and molecular dynamics simulation studies on pyrrolopyrimidine-based α-helix mimetic as dual inhibitors of MDM2 and MDMX. J. Mol. Graph. Model. 2011 30, 167-178.
Lu SY, Jiang YJ, Zou JW, Wu TX. Insight into analysis of interactions of GW9508 to wild-type and H86F and H137F GPR40: a combined QM/MM study and pharmacophore modeling. J. Mol. Graph. Model. 2011 29, 818-825.
Lu SY, Jiang YJ, Zou JW, Wu TX. Dissection of the difference between the group I metal ions in inhibiting GSK3β: a computational study. Phys. Chem. Chem. Phys. 2011 13, 7014-7023.
Lu SY, Jiang YJ, Lv J, Zou JW, Wu TX. Mechanism of kinase inactivation and nonbinding of FRATide to GSK3β due to K85M mutation: molecular dynamics simulation and normal mode analysis. Biopolymers 2011 95, 669-681.
Lu SY, Jiang YJ, Lv J, Zou JW, Wu TX. Role of bridging water molecules in GSK3β-inhibitor complexes: insights from QM/MM, MD, and molecular docking studies. J. Comput. Chem. 2011 32, 1907-1918.
Lu SY, Jiang YJ, Zou JW, Wu TX. Molecular modeling and molecular dynamics simulation studies of the GSK3β/ATP/Substrate complex: understanding the unique P+4 primed phosphorylation specificity for GSK3β substrates. J. Chem. Inf. Model. 2011 51, 1025-1036.
Lu SY, Jiang YJ, Zhou P, Zou JW, Wu TX. Geometric characteristics and energy landscapes of halogen-water-hydrogen bridges at protein-ligand interfaces Chem. Phys. Lett. 2010 485, 348-353.
Lu SY, Jiang YJ, Lv J, Wu TX, Yu QS, Zhu WL Molecular docking and molecular dynamics simulation studies of GPR40 receptor–agonist interactions. J. Mol. Graph. Model. 2010 28, 766-774.