Search Results - "Berdini, Valerio"

Fragment-based approaches to the discovery of kinase inhibitors by Mortenson, Paul N, Berdini, Valerio, O'Reilly, Marc

“…Protein kinases are one of the most important families of drug targets, and aberrant kinase activity has been linked to a large number of disease areas…”
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Structure of the Epigenetic Oncogene MMSET and Inhibition by N‑Alkyl Sinefungin Derivatives by Tisi, Dominic, Chiarparin, Elisabetta, Tamanini, Emiliano, Pathuri, Puja, Coyle, Joseph E, Hold, Adam, Holding, Finn P, Amin, Nader, Martin, Agnes C. L, Rich, Sharna J, Berdini, Valerio, Yon, Jeff, Acklam, Paul, Burke, Rosemary, Drouin, Ludovic, Harmer, Jenny E, Jeganathan, Fiona, van Montfort, Rob L. M, Newbatt, Yvette, Tortorici, Marcello, Westlake, Maura, Wood, Amy, Hoelder, Swen, Heightman, Tom D

“…The members of the NSD subfamily of lysine methyl transferases are compelling oncology targets due to the recent characterization of gain-of-function mutations…”
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Virtual Screening Using Protein−Ligand Docking:  Avoiding Artificial Enrichment by Verdonk, Marcel L, Berdini, Valerio, Hartshorn, Michael J, Mooij, Wijnand T. M, Murray, Christopher W, Taylor, Richard D, Watson, Paul

“…This study addresses a number of topical issues around the use of protein−ligand docking in virtual screening. We show that, for the validation of such…”
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Identification of Inhibitors of Protein Kinase B Using Fragment-Based Lead Discovery by Saxty, Gordon, Woodhead, Steven J, Berdini, Valerio, Davies, Thomas G, Verdonk, Marcel L, Wyatt, Paul G, Boyle, Robert G, Barford, David, Downham, Robert, Garrett, Michelle D, Carr, Robin A

“…Using fragment-based screening techniques, 5-methyl-4-phenyl-1H-pyrazole (IC50 80 μM) was identified as a novel, low molecular weight inhibitor of protein…”
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2-Arylpropionic CXC Chemokine Receptor 1 (CXCR1) Ligands as Novel Noncompetitive CXCL8 Inhibitors by Allegretti, Marcello, Bertini, Riccardo, Cesta, Maria Candida, Bizzarri, Cinzia, Di Bitondo, Rosa, Di Cioccio, Vito, Galliera, Emanuela, Berdini, Valerio, Topai, Alessandra, Zampella, Giuseppe, Russo, Vincenzo, Di Bello, Nicoletta, Nano, Giuseppe, Nicolini, Luca, Locati, Massimo, Fantucci, Piercarlo, Florio, Saverio, Colotta, Francesco

“…The CXC chemokine CXCL8/IL-8 plays a major role in the activation and recruitment of polymorphonuclear (PMN) cells at inflammatory sites. CXCL8 activates PMNs…”
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Crystal structure of Schistosoma purine nucleoside phosphorylase complexed with a novel monocyclic inhibitor by Pereira, Humberto M., Berdini, Valério, Ferri, Mariana R., Cleasby, Anne, Garratt, Richard C.

“…A novel inhibitor of Schistosoma PNP was identified using an “in silico” approach allied to enzyme inhibition assays. The compound has a monocyclic structure…”
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Rapid Evolution of 6-Phenylpurine Inhibitors of Protein Kinase B through Structure-Based Design by Donald, Alastair, McHardy, Tatiana, Rowlands, Martin G, Hunter, Lisa-Jane K, Davies, Thomas G, Berdini, Valerio, Boyle, Robert G, Aherne, G. Wynne, Garrett, Michelle D, Collins, Ian

“…6-Phenylpurines were identified as novel, ATP-competitive inhibitors of protein kinase B (PKB/Akt) from a fragment-based screen and were rapidly progressed to…”
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Structure-based design of isoquinoline-5-sulfonamide inhibitors of protein kinase B by Collins, Ian, Caldwell, John, Fonseca, Tatiana, Donald, Alastair, Bavetsias, Vassilios, Hunter, Lisa-Jane K., Garrett, Michelle D., Rowlands, Martin G., Aherne, G. Wynne, Davies, Thomas G., Berdini, Valerio, Woodhead, Steven J., Davis, Deborah, Seavers, Lisa C.A., Wyatt, Paul G., Workman, Paul, McDonald, Edward

“…Novel pyrrolidine-derived isoquinoline-5-sulfonamide inhibitors of PKB were designed, and investigated crystallographically and in cellular assays…”
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Mechanistic Studies of Methylene Chain Propagation in the Fischer–Tropsch Synthesis by Quyoum, Ruhksana, Berdini, Valerio, Turner, Michael L., Long, Helen C., Maitlis, Peter M.

“…Probe molecules designed to generate methylene (CH2) were added to rhodium-, ruthenium-, and cobalt-catalysed Fischer–Tropsch reactions to investigate the…”
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Fragment-Based Discovery of the Pyrazol-4-yl Urea (AT9283), a Multitargeted Kinase Inhibitor with Potent Aurora Kinase Activity by Howard, Steven, Berdini, Valerio, Boulstridge, John A, Carr, Maria G, Cross, David M, Curry, Jayne, Devine, Lindsay A, Early, Theresa R, Fazal, Lynsey, Gill, Adrian L, Heathcote, Michelle, Maman, Sarita, Matthews, Julia E, McMenamin, Rachel L, Navarro, Eva F, O’Brien, Michael A, O’Reilly, Marc, Rees, David C, Reule, Matthias, Tisi, Dominic, Williams, Glyn, Vinković, Mladen, Wyatt, Paul G

“…Here, we describe the identification of a clinical candidate via structure-based optimization of a ligand efficient pyrazole-benzimidazole fragment. Aurora…”
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Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase‑2 (SHP2) by Day, James E. H., Berdini, Valerio, Castro, Joan, Chessari, Gianni, Davies, Thomas G., Day, Philip J., St. Denis, Jeffrey D., Fujiwara, Hideto, Fukaya, Satoshi, Hamlett, Christopher C. F., Hearn, Keisha, Hiscock, Steven D., Holvey, Rhian S., Ito, Satoru, Kandola, Navrohit, Kodama, Yasuo, Liebeschuetz, John W., Martins, Vanessa, Matsuo, Kenichi, Mortenson, Paul N., Muench, Sandra, Nakatsuru, Yoko, Ochiiwa, Hiroaki, Palmer, Nicholas, Peakman, Torren, Price, Amanda, Reader, Michael, Rees, David C., Rich, Sharna J., Shah, Alpesh, Shibata, Yoshihiro, Smyth, Tomoko, Twigg, David G., Wallis, Nicola G., Williams, Glyn, Wilsher, Nicola E., Woodhead, Andrew, Shimamura, Tadashi, Johnson, Christopher N.

“…The ubiquitously expressed protein tyrosine phosphatase SHP2 is required for signaling downstream of receptor tyrosine kinases (RTKs) and plays a role in…”
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ASTX029, a Novel Dual-mechanism ERK Inhibitor, Modulates Both the Phosphorylation and Catalytic Activity of ERK by Munck, Joanne M, Berdini, Valerio, Bevan, Luke, Brothwood, Jessica L, Castro, Juan, Courtin, Aurélie, East, Charlotte, Ferraldeschi, Roberta, Heightman, Tom D, Hindley, Christopher J, Kucia-Tran, Justyna, Lyons, John F, Martins, Vanessa, Muench, Sandra, Murray, Christopher W, Norton, David, O'Reilly, Marc, Reader, Michael, Rees, David C, Rich, Sharna J, Richardson, Caroline J, Shah, Alpesh D, Stanczuk, Lukas, Thompson, Neil T, Wilsher, Nicola E, Woolford, Alison J-A, Wallis, Nicola G

“…The MAPK signaling pathway is commonly upregulated in human cancers. As the primary downstream effector of the MAPK pathway, ERK is an attractive therapeutic…”
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Fragment-Based Discovery of a Potent, Orally Bioavailable Inhibitor That Modulates the Phosphorylation and Catalytic Activity of ERK1/2 by Heightman, Tom D, Berdini, Valerio, Braithwaite, Hannah, Buck, Ildiko M, Cassidy, Megan, Castro, Juan, Courtin, Aurélie, Day, James E. H, East, Charlotte, Fazal, Lynsey, Graham, Brent, Griffiths-Jones, Charlotte M, Lyons, John F, Martins, Vanessa, Muench, Sandra, Munck, Joanne M, Norton, David, O’Reilly, Marc, Palmer, Nick, Pathuri, Puja, Reader, Michael, Rees, David C, Rich, Sharna J, Richardson, Caroline, Saini, Harpreet, Thompson, Neil T, Wallis, Nicola G, Walton, Hugh, Wilsher, Nicola E, Woolford, Alison J.-A, Cooke, Michael, Cousin, David, Onions, Stuart, Shannon, Jonathan, Watts, John, Murray, Christopher W

“…Aberrant activation of the MAPK pathway drives cell proliferation in multiple cancers. Inhibitors of BRAF and MEK kinases are approved for the treatment of…”
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Discovery of ASTX029, A Clinical Candidate Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2 by Heightman, Tom D, Berdini, Valerio, Bevan, Luke, Buck, Ildiko M, Carr, Maria G, Courtin, Aurélie, Coyle, Joseph E, Day, James E H, East, Charlotte, Fazal, Lynsey, Griffiths-Jones, Charlotte M, Howard, Steven, Kucia-Tran, Justyna, Martins, Vanessa, Muench, Sandra, Munck, Joanne M, Norton, David, O'Reilly, Marc, Palmer, Nicholas, Pathuri, Puja, Peakman, Torren M, Reader, Michael, Rees, David C, Rich, Sharna J, Shah, Alpesh, Wallis, Nicola G, Walton, Hugh, Wilsher, Nicola E, Woolford, Alison J-A, Cooke, Michael, Cousin, David, Onions, Stuart, Shannon, Jonathan, Watts, John, Murray, Christopher W

“…Aberrant activation of the mitogen-activated protein kinase pathway frequently drives tumor growth, and the ERK1/2 kinases are positioned at a key node in this…”
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Identification of N-(4-Piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H-pyrazole-3-carboxamide (AT7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design by Wyatt, Paul G, Woodhead, Andrew J, Berdini, Valerio, Boulstridge, John A, Carr, Maria G, Cross, David M, Davis, Deborah J, Devine, Lindsay A, Early, Theresa R, Feltell, Ruth E, Lewis, E. Jonathan, McMenamin, Rachel L, Navarro, Eva F, O’Brien, Michael A, O’Reilly, Marc, Reule, Matthias, Saxty, Gordon, Seavers, Lisa C. A, Smith, Donna-Michelle, Squires, Matt S, Trewartha, Gary, Walker, Margaret T, Woolford, Alison J.-A

“…The application of fragment-based screening techniques to cyclin dependent kinase 2 (CDK2) identified multiple (>30) efficient, synthetically tractable small…”
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Abstract 1039: Fragment-based drug discovery to identify small molecule allosteric inhibitors of SHP2 by Day, Philip J., Berdini, Valerio, Castro, Juan, Chessari, Gianni, Davies, Thomas G., Day, James E., Fukaya, Satoshi, Hamlett, Chris, Hearn, Keisha, Hiscock, Steve, Holvey, Rhian, Ito, Satoru, Kodama, Yasuo, Matsuo, Kenichi, Nakatsuru, Yoko, Palmer, Nick, Price, Amanda, Shimamura, Tadashi, Denis, Jeffrey D.St, Wallis, Nicola G., Williams, Glyn, Johnson, Christopher N.

“…Abstract The ubiquitously expressed protein tyrosine phosphatase SHP2 is required for signalling downstream of receptor tyrosine kinases (RTKs) and plays a…”
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Perspective on computational and structural aspects of kinase discovery from IPK2014 by Martin, Eric, Knapp, Stefan, Engh, Richard A., Moebitz, Henrik, Varin, Thibault, Roux, Benoit, Meiler, Jens, Berdini, Valerio, Baumann, Alexander, Vieth, Michal

“…Recent advances in understanding the activity and selectivity of kinase inhibitors and their relationships to protein structure are presented. Conformational…”
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Fragment-Based Approach to the Development of an Orally Bioavailable Lactam Inhibitor of Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) by Woolford, Alison J.-A, Day, Philip J, Bénéton, Véronique, Berdini, Valerio, Coyle, Joseph E, Dudit, Yann, Grondin, Pascal, Huet, Pascal, Lee, Lydia Y. W, Manas, Eric S, McMenamin, Rachel L, Murray, Christopher W, Page, Lee W, Patel, Vipulkumar K, Potvain, Florent, Rich, Sharna J, Sang, Yingxia, Somers, Don O, Trottet, Lionel, Wan, Zehong, Zhang, Xiaomin

“…Lp-PLA2 has been explored as a target for a number of inflammation associated diseases, including cardiovascular disease and dementia. This article describes…”
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Abstract B161: Fragment-based discovery of a highly potent, orally bioavailable ERK1/2 inhibitor that modulates the phosphorylation and catalytic activity of ERK1/2 by Heightman, Tom D., Berdini, Valerio, Braithwaite, Hannah, Buck, Ildiko, Cassidy, Megan, Castro, Juan, Courtin, Aurélie, Day, James, East, Charlotte, Fazal, Lynsey, Graham, Brent, Griffiths-Jones, Charlotte, Lyons, John, Martins, Vanessa, Muench, Sandra, Munck, Joanne, Norton, David, O'Reilly, Marc, Palmer, Nick, Pathuri, Puja, Reader, Mike, Rees, David, Rich, Sharna, Richardson, Caroline, Saini, Harpreet, Thompson, Neil, Wallis, Nicola, Walton, Hugh, Wilsher, Nicola, Woolford, Alison, Murray, Chris

“…Abstract The RAS-RAF-MEK-ERK signalling cascade is activated through mutations in RAS or RAF in over 30% of cancers. The successful development of inhibitors…”
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Exploitation of a Novel Binding Pocket in Human Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) Discovered through X‑ray Fragment Screening by Woolford, Alison J.-A, Pero, Joseph E, Aravapalli, Sridhar, Berdini, Valerio, Coyle, Joseph E, Day, Philip J, Dodson, Andrew M, Grondin, Pascal, Holding, Finn P, Lee, Lydia Y. W, Li, Peng, Manas, Eric S, Marino, Joseph, Martin, Agnes C. L, McCleland, Brent W, McMenamin, Rachel L, Murray, Christopher W, Neipp, Christopher E, Page, Lee W, Patel, Vipulkumar K, Potvain, Florent, Rich, Sharna, Rivero, Ralph A, Smith, Kirsten, Somers, Donald O, Trottet, Lionel, Velagaleti, Ranganadh, Williams, Glyn, Xie, Ren

“…Elevated levels of human lipoprotein-associated phospholipase A2 (Lp-PLA2) are associated with cardiovascular disease and dementia. A fragment screen was…”
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