title: Design, synthesis and in vitro activity of phidianidine B derivatives as novel PTP1B inhibitors with specific selectivity.
abstract: A series of phidianidine B derivatives were synthesized by introducing various heterocyclic rings. Their inhibitory effects on PTP1B and other PTPs (TCPTP, SHP1, SHP2 and LAR) were evaluated. A majority of them displayed significant inhibitory potency and specific selectivity over PTP1B. The SAR and molecular docking analysis were also described.
authors.affiliation: State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zu Chong Zi Road, Zhangjiang Hi-Tech Park, Shanghai 201203, PR China.
authors.forename: Li
authors.initials: L
authors.lastname: Zhang
authors.affiliation: State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zu Chong Zi Road, Zhangjiang Hi-Tech Park, Shanghai 201203, PR China; School of Biological Science and Technology, University of Jinan, 336, Nan Xin Zhuang Xi Road, Jinan, Shandong 250022, PR China.
authors.forename: Cheng-Shi
authors.initials: CS
authors.lastname: Jiang
authors.affiliation: State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zu Chong Zi Road, Zhangjiang Hi-Tech Park, Shanghai 201203, PR China.
authors.forename: Li-Xin
authors.initials: LX
authors.lastname: Gao
authors.affiliation: State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zu Chong Zi Road, Zhangjiang Hi-Tech Park, Shanghai 201203, PR China.
authors.forename: Jing-Xu
authors.initials: JX
authors.lastname: Gong
authors.affiliation: School of Chemical and Environmental Engineering, Shanghai Institute of Technology, 100 Hai Quan Road, Fengxian Dictrict, Shanghai 201418, PR China.
authors.forename: Zhong-Hua
authors.initials: ZH
authors.lastname: Wang
authors.affiliation: State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zu Chong Zi Road, Zhangjiang Hi-Tech Park, Shanghai 201203, PR China.
authors.forename: Jing-Ya
authors.initials: JY
authors.lastname: Li
authors.affiliation: State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zu Chong Zi Road, Zhangjiang Hi-Tech Park, Shanghai 201203, PR China.
authors.forename: Jia
authors.initials: J
authors.lastname: Li
authors.affiliation: State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zu Chong Zi Road, Zhangjiang Hi-Tech Park, Shanghai 201203, PR China. Electronic address: xwli@simm.ac.cn.
authors.forename: Xu-Wen
authors.initials: XW
authors.lastname: Li
authors.affiliation: State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zu Chong Zi Road, Zhangjiang Hi-Tech Park, Shanghai 201203, PR China. Electronic address: ywguo@simm.ac.cn.
authors.forename: Yue-Wei
authors.initials: YW
authors.lastname: Guo
mesh_terms: D001665:Binding Sites; D020134:Catalytic Domain; D015195:Drug Design; D004791:Enzyme Inhibitors / Q000138:chemical synthesis*; D006801:Humans; D026121:Indole Alkaloids / Q000737:chemistry*; D020128:Inhibitory Concentration 50; D062105:Molecular Docking Simulation; D010069:Oxadiazoles / Q000737:chemistry*; D011485:Protein Binding; D054562:Protein Tyrosine Phosphatase, Non-Receptor Type 1 / Q000037:antagonists & inhibitors* / Q000378:metabolism; D013329:Structure-Activity Relationship
chemical_list: D004791:Enzyme Inhibitors; D026121:Indole Alkaloids; D010069:Oxadiazoles; C559225:phidianidine B; C516607:PTPN1 protein, human; D054562:Protein Tyrosine Phosphatase, Non-Receptor Type 1
keywords: Docking analysis; Function-oriented synthesis; Oxadiazole derivative; PTP1B inhibitor; Phidianidine; Specific selectivity