The main protease (3CLp) of the SARS-CoV-2, the causative agent for the COVID-19 pandemic, is one of the main targets for drug development. To be active, 3CLp relies on a complex interplay between dimerization, active site flexibility, and allosteric regulation. The deciphering of these mechanisms is a crucial step to enable the search for inhibitors. In this context, using NMR spectroscopy, we studied the conformation of dimeric 3CLp from the SARS-CoV-2 and monitored ligand binding, based on...
A COVID moonshot: assessment of ligand binding to the SARS-CoV-2 main protease by saturation transfer difference NMR spectroscopy
A COVID moonshot: assessment of ligand binding to the SARS-CoV-2 main protease by saturation transfer difference NMR spectroscopy
Abstract
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is the etiological cause of the coronavirus disease 2019, for which no effective antiviral therapeutics are available. The SARS-CoV-2 main protease (Mpro) is essential for viral replication and constitutes a promising therapeutic target. Many efforts aimed at deriving effective Mpro inhibitors are currently underway, including an international...
[NMR paper] 19F-NMR-based fragment screening for 14 different biologically active RNAs and 10 DNA and protein counter-screens.
19F-NMR-based fragment screening for 14 different biologically active RNAs and 10 DNA and protein counter-screens.
Related Articles 19F-NMR-based fragment screening for 14 different biologically active RNAs and 10 DNA and protein counter-screens.
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Authors: Binas O, de Jesus V, Landgraf T, Völklein AE, Martins J, Hymon D, Berg H, Bains JK, Biedenbänder T, Fürtig B, Gande SL, Niesteruk A, Oxenfarth A, Qureshi NS, Schamber T, Schnieders R, Tröster A, Wacker A, Wirmer-Bartoschek J, Martin MAW, Stirnal E, Azzaoui K, Blommers...
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[NMR paper] NMR-based platform for fragment-based lead discovery used in screening BRD4-targeted compounds.
NMR-based platform for fragment-based lead discovery used in screening BRD4-targeted compounds.
http://www.bionmr.com//www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--www.nature.com-images-lo_npg.gif Related Articles NMR-based platform for fragment-based lead discovery used in screening BRD4-targeted compounds.
Acta Pharmacol Sin. 2016 May 30;
Authors: Yu JL, Chen TT, Zhou C, Lian FL, Tang XL, Wen Y, Shen JK, Xu YC, Xiong B, Zhang NX
Abstract
AIM: Fragment-based lead discovery (FBLD) is a complementary approach in drug...
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Target immobilization as a strategy for NMR-based fragment screening: comparison of TINS, STD, and SPR for fragment hit identification.
Target immobilization as a strategy for NMR-based fragment screening: comparison of TINS, STD, and SPR for fragment hit identification.
Target immobilization as a strategy for NMR-based fragment screening: comparison of TINS, STD, and SPR for fragment hit identification.
J Biomol Screen. 2010 Sep;15(8):978-89
Authors: Kobayashi M, Retra K, Figaroa F, Hollander JG, Ab E, Heetebrij RJ, Irth H, Siegal G
Fragment-based drug discovery (FBDD) has become a widely accepted tool that is complementary to high-throughput screening (HTS) in developing...
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[BMNRC community] NMR-based screening: a powerful tool in fragment-based drug discovery
NMR-based screening: a powerful tool in fragment-based drug discovery
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NMR spectroscopy of the main protease of SARS-CoV-2 and fragment-based screening identify three protein hotspots and an antiviral fragment
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