Zobrazeno 1 - 10 of 10 pro vyhledávání: '"Moira Rachman"'
1
Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2
Autor: Stefan Gahbauer, Galen J. Correy, Marion Schuller, Matteo P. Ferla, Yagmur Umay Doruk, Moira Rachman, Taiasean Wu, Morgan Diolaiti, Siyi Wang, R. Jeffrey Neitz, Daren Fearon, Dmytro Radchenko, Yurii Moroz, John J. Irwin, Adam R. Renslo, Jenny C. Taylor, Jason E. Gestwicki, Frank von Delft, Alan Ashworth, Ivan Ahel, Brian K. Shoichet, James S. Fraser
Publikováno v: Proceedings of the National Academy of Sciences of the United States of America, vol 120, iss 2
The nonstructural protein 3 (NSP3) of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) contains a conserved macrodomain enzyme (Mac1) that is critical for pathogenesis and lethality. While small molecule inhibitors of Mac1 have great
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::991faf3ec537a19849a09bb30d7edb38
https://pubmed.ncbi.nlm.nih.gov/36598939
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2
Structure-based inhibitor optimization for the Nsp3 Macrodomain of SARS-CoV-2
Autor: Stefan, Gahbauer, Galen J, Correy, Marion, Schuller, Matteo P, Ferla, Yagmur Umay, Doruk, Moira, Rachman, Taiasean, Wu, Morgan, Diolaiti, Siyi, Wang, R Jeffrey, Neitz, Daren, Fearon, Dmytro, Radchenko, Yurii, Moroz, John J, Irwin, Adam R, Renslo, Jenny C, Taylor, Jason E, Gestwicki, Frank, von Delft, Alan, Ashworth, Ivan, Ahel, Brian K, Shoichet, James S, Fraser
Publikováno v: bioRxiv : the preprint server for biology.
The nonstructural protein 3 (NSP3) of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) contains a conserved macrodomain enzyme (Mac1) that is critical for pathogenesis and lethality. While small molecule inhibitors of Mac1 have great
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::d0d1f125f48c87de315a09265cca538b
https://pubmed.ncbi.nlm.nih.gov/35794891
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3
Discovery of an Allosteric Ligand Binding Site in SMYD3 Lysine Methyltransferase
Autor: Doreen Dobritzsch, Daniela Cederfeldt, Daniele Tedesco, Martin J. Talu, Alberto Del Rio, Xavier Barril, Marina Naldi, Giovanna Forte, Paola Sanese, Edoardo Fabini, Vladimir O. Talibov, Elisabetta Manoni, Martina Lepore Signorile, Manuela Bartolini, Moira Rachman, Edward A. FitzGerald, U. Helena Danielson, Cristiano Simone, Filip Mihalic
Publikováno v: ChemBioChem (Internet) 22 (2021). doi:10.1002/cbic.202000736
info:cnr-pdr/source/autori:Talibov, Vladimir O.; Fabini, Edoardo; FitzGerald, Edward A.; Tedesco, Daniele; Cederfeldt, Daniela; Talu, Martin J.; Rachman, Moira M.; Mihalic, Filip; Manoni, Elisabetta; Naldi, Marina; Sanese, Paola; Forte, Giovanna; Lepore Signorile, Martina; Barril, Xavier; Simone, Cristiano; Bartolini, Manuela; Dobritzsch, Doreen; Del Rio, Alberto; Danielson, U. Helena/titolo:Discovery of an Allosteric Ligand Binding Site in SMYD3 Lysine Methyltransferase/doi:10.1002%2Fcbic.202000736/rivista:ChemBioChem (Internet)/anno:2021/pagina_da:/pagina_a:/intervallo_pagine:/volume:22
'ChemBioChem ', vol: 22, pages: 1597-1608 (2021)
Chembiochem
SMYD3 is a multifunctional epigenetic enzyme with lysine methyltransferase activity and various interaction partners. It is implicated in the pathophysiology of cancers but with an unclear mechanism. To discover tool compounds for clarifying its bioc
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fa4a6e19b0c90178582e337d6fd34b9f
https://doi.org/10.1002/cbic.202000736
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4
Discovery of Novel BRD4 Ligand Scaffolds by Automated Navigation of the Fragment Chemical Space
Autor: Serena G. Piticchio, Míriam Martínez-Cartró, Salvatore Scaffidi, Moira Rachman, Sergio Rodriguez-Arevalo, Ainoa Sanchez-Arfelis, Carmen Escolano, Sarah Picaud, Tobias Krojer, Panagis Filippakopoulos, Frank von Delft, Carles Galdeano, Xavier Barril
Publikováno v: Journal of medicinal chemistry. 64(24)
Fragment-based drug discovery (FBDD) is a very effective hit identification method. However, the evolution of fragment hits into suitable leads remains challenging and largely artisanal. Fragment evolution is often scaffold-centric, meaning that its
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::535f9fcd4adc3ce7d887e232ddc90925
https://pubmed.ncbi.nlm.nih.gov/34898210
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5
DUckCov: a Dynamic Undocking‐based Virtual Screening Protocol for Covalent Binders
Autor: András Perczel, György M. Keserű, Xavier Barril, Andrea Scarpino, Moira Rachman, Gyula Pálfy, Dávid Bajusz, István Vida
Publikováno v: Dipòsit Digital de la UB
Universidad de Barcelona
ChemMedChem
Chemmedchem
Thanks to recent guidelines, the design of safe and effective covalent drugs has gained significant interest. Other than targeting non‐conserved nucleophilic residues, optimizing the noncovalent binding framework is important to improve potency and
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::900364570414f1bc1173769d1e572175
http://hdl.handle.net/2445/172002
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6
Predicting how drug molecules bind to their protein targets
Autor: Moira Rachman, Xavier Barril, Roderick E. Hubbard
Publikováno v: Current opinion in pharmacology. 42
There have been substantial advances in the application of molecular modelling and simulation to drug discovery in recent years, as massive increases in computer power are coupled with continued development in the underlying methods and understanding
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2025edeac37f934a5c12ed3588e33f39
https://pubmed.ncbi.nlm.nih.gov/30041063
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8
Discovery of a novel kinase hinge binder fragment by dynamic undocking
Autor: Dávid Bajusz, Andrea Scarpino, Anasztázia Hetényi, László Buday, Balázs Merő, Moira Rachman, György M. Keserű, Xavier Barril, Attila Egyed
Publikováno v: RSC Medicinal Chemistry
A virtual screening workflow for fragment-sized kinase inhibitors is presented, along with a newly identified and validated hinge binder fragment.
One of the key motifs of type I kinase inhibitors is their interactions with the hinge region of A
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::03f20bff9433e959291d04b0c5a8c82a
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