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Is Cdc25 a Druggable Target?

John Lazo, Peter Wipf
2008 Anti-Cancer Agents in Medicinal Chemistry  
We review the rationale, approaches, progress and challenges for developing small molecule inhibitors of the Cdc25 family.  ...  Proper control of cell cycle progression requires the functionality of a small family of activating phosphatases termed Cdc25, which have been implicated in cancer and Alzheimer's disease.  ...  Access to these coordinates is enabling virtual screening for inhibitors of the catalytic activity of Cdc25.  ... 
doi:10.2174/187152008786847738 pmid:19075566 pmcid:PMC2752834 fatcat:5hvphjt3qnhkpht6boi6fcu5de

Combinatorial Chemistry Online Volume 6, Issue 12, December 2004

N. K. Terrett
2004 Combinatorial Chemistry  
a promising new class of selective phosphatase inhibitors. 15 Screening of a combinatorial CTV-based artificial, synthetic receptor library for binding of a variety D-Ala-D-Ala and D-Ala-D-Lac containing  ...  The design, preparation and screening of chemical libraries in solution or on solid phase has been used for the rapid identification of proteinase inhibitors.  ... 
doi:10.1016/j.comche.2004.11.001 fatcat:uwufafwdsvfthbgqn65iugccf4

Structure-Based Virtual Screening of Protein Tyrosine Phosphatase Inhibitors: Significance, Challenges, and Solutions

Harikrishna Reddy R, Hackyoung Kim, Seungbin Cha, Bongsoo Lee, Young Jun Kim
2017 Journal of Microbiology and Biotechnology  
In this review, we discuss druggable PTPs and structure-based virtual screening efforts for successful PTP inhibitor design.  ...  Pathway or biological activity-based abnormalities in phosphorylation and the type of involved phosphatase influence the outcome, and cause diverse diseases ranging from diabetes, rheumatoid arthritis,  ...  A conceptual figure of structure-based virtual screening, illustrating the schematic design and typical drug discovery steps in the search for a potential protein tyrosine phosphatase inhibitor. commercial  ... 
doi:10.4014/jmb.1701.01079 pmid:28238001 fatcat:kxtgoy3kh5dnpksn6dudket4sy

A summary of the papers in this month's issue

2000 Combinatorial Chemistry  
a promising new class of selective phosphatase inhibitors. 15 Screening of a combinatorial CTV-based artificial, synthetic receptor library for binding of a variety D-Ala-D-Ala and D-Ala-D-Lac containing  ...  The design, preparation and screening of chemical libraries in solution or on solid phase has been used for the rapid identification of proteinase inhibitors.  ... 
doi:10.1016/s1464-3383(04)00024-7 fatcat:oxshlu35kfc3thtusnnxwcjo6m

Toward a Molecular Understanding of the Interaction of Dual Specificity Phosphatases with Substrates: Insights from Structure-Based Modeling and High Throughput Screening

Ahmet Bakan, John Lazo, Peter Wipf, Kay Brummond, Ivet Bahar
2008 Current Medicinal Chemistry  
We present herein an overview of the progress, along with a brief description of applications to two types of DSPs: Cdc25 and MAP kinase phosphatase (MKP) family members.  ...  Recent experimental and virtual HTS studies, as well as advances in molecular modeling, provide new insights into the potential mechanisms for substrate recognition and binding by this important class  ...  CDC25 PHOSPHATASES: STRUCTURE, FUNCTION AND INTERACTIONS Overview of Function, Sequence and Structure of Cdc25 Phosphatases Cdc25 phosphatases are key regulators of the cell division cycle and modify  ... 
doi:10.2174/092986708785909003 pmid:18855677 pmcid:PMC2764859 fatcat:pnq7p7p26vgdvmdvtnkpq6clem

Pharmacophore-guided discovery of CDC25 inhibitors causing cell cycle arrest and cell death [article]

Zeynep Kabakci, Simon Kaeppeli, Giorgio Cozza, Claudio Cantu, Christiane Koenig, Janine Toggweiler, Christian Gentili, Giovanni Ribaudo, Giuseppe Zagotto, Konrad Basler, Lorenzo A Pinna, Stefano Ferrari
2018 bioRxiv   pre-print
CDC25 phosphatases have a key role in cell cycle transitions and are important targets for cancer therapy. Here, we set out to discover novel CDC25 inhibitors.  ...  Using a combination of computational approaches we defined a minimal common pharmacophore in established CDC25 inhibitors and performed a virtual screening of a proprietary library.  ...  Performing a ligand-based virtual screen of a proprietary library, we identified novel naphthoquinone inhibitors of CDC25 phosphatases (Fig. 1 , Tables S1 and S2).  ... 
doi:10.1101/309914 fatcat:6j66j5yuhjasngecvohx5sw24q

Integrating virtual and biochemical screening for protein tyrosine phosphatase inhibitor discovery

Katie R. Martin, Pooja Narang, José L. Medina-Franco, Nathalie Meurice, Jeffrey P. MacKeigan
2014 Methods  
We also discuss the utility of using "open" PTP structures to identify active-site directed compounds, a rather unconventional choice for virtual screening.  ...  Moreover, potent and selective PTP inhibitors hold the promise to transform the treatment of many diseases.  ...  Eric Xu and Yong Xu for contributions to original PTPσ virtual screen. We thank Julianna Sacoman and Jennifer Kordich for careful review of this manuscript and helpful feedback.  ... 
doi:10.1016/j.ymeth.2013.08.013 pmid:23969317 pmcid:PMC3946838 fatcat:5eg2v2l4trbazlmuoanzftgl6m

Pharmacophore-guided discovery of CDC25 inhibitors causing cell cycle arrest and tumor regression

Zeynep Kabakci, Simon Käppeli, Claudio Cantù, Lasse D. Jensen, Christiane König, Janine Toggweiler, Christian Gentili, Giovanni Ribaudo, Giuseppe Zagotto, Konrad Basler, Lorenzo A. Pinna, Giorgio Cozza (+1 others)
2019 Scientific Reports  
CDC25 phosphatases play a key role in cell cycle transitions and are important targets for cancer therapy. Here, we set out to discover novel CDC25 inhibitors.  ...  Using a combination of computational methods, we defined a minimal common pharmacophore in established CDC25 inhibitors and performed virtual screening of a proprietary library.  ...  Performing a ligand-based virtual screen of a proprietary library, we identified naphthoquinone inhibitors of CDC25 phosphatases and conducted molecular docking studies on the crystal structure of CDC25B  ... 
doi:10.1038/s41598-019-38579-7 pmid:30718768 pmcid:PMC6362118 fatcat:a4d7zc5q3zbodguxnzir5qqrkm

Small molecule tools for functional interrogation of protein tyrosine phosphatases

Rongjun He, Li-Fan Zeng, Yantao He, Sheng Zhang, Zhong-Yin Zhang
2012 The FEBS Journal  
We will also review available selective small molecule inhibitors developed for a number of PTPs, including PTP1B, TC-PTP, SHP2, Lyp, HePTP, CD45, PTPβ, PTPγ, PTPRO, VHR, MKP-1, MKP-3, Cdc25, YopH, mPTPA  ...  The importance of protein tyrosine phosphatases (PTPs) in the regulation of cellular signaling is well established.  ...  Acknowledgments This work was supported in part by National Institutes of Health Grants CA69202 and CA126937.  ... 
doi:10.1111/j.1742-4658.2012.08718.x pmid:22816879 pmcid:PMC3495087 fatcat:k5sxjjl4pzcl7obmb6y46mdl7a

Oncogenic Tyrosine Phosphatases: Novel Therapeutic Targets for Melanoma Treatment

Elisa Pardella, Erica Pranzini, Angela Leo, Maria Letizia Taddei, Paolo Paoli, Giovanni Raugei
2020 Cancers  
The oncogenic role of protein tyrosine phosphatases (PTPs) is becoming increasingly clear, paving the way for novel antitumor treatments based on their inhibition.  ...  Collectively, this information highlights the value of going further in the development of new strategies targeting oncogenic PTPs to improve the efficacy of melanoma treatment.  ...  Using a computer-based virtual screening, different specific compounds were selected as PRL1 trimerization inhibitors.  ... 
doi:10.3390/cancers12102799 pmid:33003469 pmcid:PMC7599540 fatcat:d6fdufdj5vb77kejrzjb3dfnri

Virtual screening strategies in drug design – methods and applications

Ewa Bielska, Xavier Lucas, Anna Czerwoniec, Joanna M. Kasprzak, Katarzyna H. Kaminska, Janusz M. Bujnicki
2011 BioTechnologia  
A key aspect in structure-based VS is the sampling of ligand-receptor conformations and the evaluation of these poses to predict near-native binding modes.  ...  Abstract Virtual screening (VS) overcomes the limitations of traditional high-throughput screening (HTS) by applying computer-based methods in drug discovery.  ...  Acknowledgements We would like to thank Agnieszka Bielska, Andrea Hall, Mairead Mooney, and Piotr Szczechowiak for the proofreading of this manuscript.  ... 
doi:10.5114/bta.2011.46542 fatcat:es3votpsufhpfotrwzfs63dtmi

Targeting Protein Tyrosine Phosphatases for Anticancer Drug Discovery

Latanya M. Scott, Harshani R. Lawrence, Said M. Sebti, Nicholas J. Lawrence, Jie Wu
2010 Current pharmaceutical design  
In this article, the suitability of targeting PTPs for novel anticancer drug discovery is discussed.  ...  Protein tyrosine phosphatases (PTPs) are a diverse family of enzymes encoded by 107 genes in the human genome.  ...  Acknowledgments Support by National Institutes of Health grants P01CA118210, R01CA077467, and U56CA118809 is acknowledged.  ... 
doi:10.2174/138161210791209027 pmid:20337577 pmcid:PMC3076191 fatcat:gvxecyufq5ffppmobqq4vgh7pu

CuAAC Click Chemistry Accelerates the Discovery of Novel Chemical Scaffolds as Promising Protein Tyrosine Phosphatases Inhibitors

X. -P. He, J. Xie, Y. Tang, J. Li, G. -R. Chen
2012 Current Medicinal Chemistry  
Recently, this ingenious chemical ligation tool has also revealed efficacious and expeditious in establishing large combinatorial libraries for the acquisition of novel PTPs inhibitors with promising pharmacological  ...  Protein tyrosine phosphatases (PTPs) are crucial regulators for numerous biological processes in nature.  ...  Research Funds for the Central Universities (No.  ... 
doi:10.2174/092986712800269245 pmid:22455590 pmcid:PMC3474962 fatcat:xy4z62hptzbvfmv4e5brvk4blm

Small molecule inhibitors of SHP2 tyrosine phosphatase discovered by virtual screening

Zhi-Hong Yu, Lan Chen, Li Wu, Sijiu Liu, Lina Wang, Zhong-Yin Zhang
2011 Bioorganic & Medicinal Chemistry Letters  
Here, we report a structure-based approach to identify SHP2 inhibitors with a novel scaffold.  ...  This binding mode is consistent with the observed potency and specificity of C21, and reveals the molecular determinants for further optimization based on the new scaffold.  ...  Acknowledgments The virtual screenings, MD simulations and MM-GBSA calculations were carried out on the BigRed supercomputer in Indiana University.  ... 
doi:10.1016/j.bmcl.2011.05.078 pmid:21669525 pmcid:PMC3128679 fatcat:mk5ccpsg2rb4vjivfeh6tezmpu

Ligand-based chemoinformatic discovery of a novel small molecule inhibitor targeting CDC25 dual specificity phosphatases and displaying in vitro efficacy against melanoma cells

Alessandra Capasso, Carmen Cerchia, Carmen Di Giovanni, Giuseppina Granato, Francesco Albano, Simona Romano, Emmanuele De Vendittis, Maria Rosaria Ruocco, Antonio Lavecchia
2015 OncoTarget  
CDC25 phosphatases are important regulators of the cell cycle and represent promising targets for anticancer drug discovery.  ...  We recently identified NSC 119915 as a new quinonoid CDC25 inhibitor with potent anticancer activity.  ...  The identification of a variety of inhibitors containing a 6-xanthone chemical motif for CDC25 phosphatase targets was made without the need for a massive high-throughput chemical screen.  ... 
doi:10.18632/oncotarget.5473 pmid:26474275 pmcid:PMC4741889 fatcat:bi4da2jlazablbr2td5glp3geq
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