共查询到15条相似文献,搜索用时 0 毫秒
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Shi Z Tabassum S Jiang W Zhang J Mathur S Wu J Shi Y 《Chembiochem : a European journal of chemical biology》2007,8(17):2092-2099
Human vaccinia H1-related phosphatase (VHR) is a dual-specific phosphatase (DSPs) that plays an important role in the mitogen-activated protein (MAP) kinase cascade regulation. It is also a potential drug target for diseases that are related to immune response. By combining a virtual and NMR-based ligand-screening strategy, we successfully identified four VHR inhibitors, of which GATPT ((glucosamine-aminoethoxy)triphenyltin) can bind to VHR with a K(i) value of 2.54 muM. The putative binding mode of GATPT was constructed by a molecular docking simulation to provide structural insights into the ligand-binding mechanism. Furthermore, we found that this compound can significantly inhibit the dephosphorylation of the extracellular regulated kinases (ERKs), and c-Jun N-terminal kinases (JNKs) and block the G(1)-S phase transition in the cell cycle. Therefore, GATPT is a promising lead structure for designing more effective inhibitors of VHR. 相似文献
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Combined Ligand‐ and Receptor‐Based Virtual Screening Methodology to Identify Structurally Diverse Protein Tyrosine Phosphatase 1B Inhibitors 下载免费PDF全文
Aleix Gimeno Andrea Ardid‐Ruiz Dr. María José Ojeda‐Montes Dr. Sarah Tomás‐Hernández Dr. Adrià Cereto‐Massagué Dr. Raúl Beltrán‐Debón Dr. Miquel Mulero Dr. Cristina Valls Dr. Gerard Aragonès Dr. Manuel Suárez Dr. Gerard Pujadas Dr. Santiago Garcia‐Vallvé 《ChemMedChem》2018,13(18):1939-1948
Protein tyrosine phosphatase 1B (PTP1B) is a potential drug target for diabetes and obesity. However, the design of PTP1B inhibitors that combine potency and bioavailability is a great challenge, and new leads are needed to circumvent this problem. Virtual screening (VS) workflows can be used to find new PTP1B inhibitors with little chemical similarity to existing inhibitors. Unfortunately, previous VS workflows for the identification of PTP1B inhibitors have several limitations, such as a small number of experimentally tested compounds and the low bioactivity of those compounds. We developed a VS workflow capable of identifying 15 structurally diverse PTP1B inhibitors from 20 compounds, the bioactivity of which was tested in vitro. Moreover, we identified two PTP1B inhibitors with the highest bioactivity reported by any VS campaign (i.e., IC50 values of 1.4 and 2.1 μm ), which could be used as new lead compounds. 相似文献
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Cover Picture: Selective Inhibitors of the Protein Tyrosine Phosphatase SHP2 Block Cellular Motility and Growth of Cancer Cells in vitro and in vivo (ChemMedChem 5/2015) 下载免费PDF全文
Dr. Stefanie Grosskopf Chris Eckert Dr. Christoph Arkona Dr. Silke Radetzki Dr. Kerstin Böhm Prof. Dr. Udo Heinemann Prof. Dr. Gerhard Wolber Dr. Jens‐Peter von Kries Prof. Dr. Walter Birchmeier Prof. Dr. Jörg Rademann 《ChemMedChem》2015,10(5):757-757
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Cover Picture: Switching Futile para‐Quinone to Efficient Reactive Oxygen Species Generator: Ubiquitin‐Specific Protease‐2 Inhibition,Electrocatalysis, and Quantification (ChemBioChem 17/2017) 下载免费PDF全文
Dr. Pushparathinam Gopinath Dr. Atif Mahammed Tal Eilon‐Shaffer Mickal Nawatha Shimrit Ohayon Prof. Doron Shabat Prof. Zeev Gross Prof. Ashraf Brik 《Chembiochem : a European journal of chemical biology》2017,18(17):1669-1669
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Cover Picture: Freezing the Bioactive Conformation to Boost Potency: The Identification of BAY 85‐8501, a Selective and Potent Inhibitor of Human Neutrophil Elastase for Pulmonary Diseases (ChemMedChem 7/2015) 下载免费PDF全文
Dr. Franz von Nussbaum Dr. Volkhart M.‐J. Li Dr. Swen Allerheiligen Sonja Anlauf Dr. Lars Bärfacker Dr. Martin Bechem Dr. Martina Delbeck Dr. Michael Gerisch Dr. Heike Gielen‐Haertwig Dr. Helmut Haning Dagmar Karthaus Dr. Dieter Lang Dr. Klemens Lustig Dr. Daniel Meibom Prof. Dr. Joachim Mittendorf Dr. Martina Schäfer Dr. Jens Schamberger Dr. Adrian Tersteegen 《ChemMedChem》2015,10(7):1117-1117
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Michael B. Tropak Dr. Gregory J. Kornhaber Dr. Brigitte A. Rigat Dr. Gustavo H. Maegawa Dr. Justin D. Buttner Jan E. Blanchard Cecilia Murphy Steven J. Tuske Dr. Stephen J. Coales Dr. Yoshitomo Hamuro Dr. Eric D. Brown Dr. Don J. Mahuran Dr. 《Chembiochem : a European journal of chemical biology》2008,9(16):2549-2549
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