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Enantioselective OTUD7B fragment discovery through chemoproteomics screening and high-throughput optimisation.
Commun Chem
January 2025
Molecular Structure of Cell Signalling Laboratory, The Francis Crick Institute, London, UK.
Deubiquitinating enzymes (DUBs) are key regulators of cellular homoeostasis, and their dysregulation is associated with several human diseases. The ovarian tumour protease (OTU) family of DUBs are biochemically well-characterised and of therapeutic interest, yet only a few tool compounds exist to study their cellular function and therapeutic potential. Here we present a chemoproteomics fragment screening platform for identifying novel DUB-specific hit matter, that combines activity-based protein profiling with high-throughput chemistry direct-to-biology optimisation to enable rapid elaboration of initial fragment hits against OTU DUBs.
View Article and Find Full Text PDFCombinatorial Synthesis of Tetrasubstituted Alkenes and Related Compounds with Potential Anticancer Activity.
Comb Chem High Throughput Screen
January 2025
APIGENEX s.r.o., Poděbradská 173/5, Prague 19000, Czech Republic.
Objective: In search of efficient anticancer agents, we aimed at the design and synthesis of a library of tetrasubstituted alkenes. These are structural analogues of tamoxifen, one of the widely used anticancer therapeutics.
Methods: Our small organic compound library was prepared via a chemical synthesis in the solution using the Larock three-component coupling reaction, which is known to tolerate diverse functional groups.
Fragmenstein: predicting protein-ligand structures of compounds derived from known crystallographic fragment hits using a strict conserved-binding-based methodology.
J Cheminform
January 2025
Oxford Protein Informatics Group, Department of Statistics, University of Oxford, Oxford, UK.
Current strategies centred on either merging or linking initial hits from fragment-based drug design (FBDD) crystallographic screens generally do not fully leaverage 3D structural information. We show that an algorithmic approach (Fragmenstein) that 'stitches' the ligand atoms from this structural information together can provide more accurate and reliable predictions for protein-ligand complex conformation than general methods such as pharmacophore-constrained docking. This approach works under the assumption of conserved binding: when a larger molecule is designed containing the initial fragment hit, the common substructure between the two will adopt the same binding mode.
View Article and Find Full Text PDFDisrupting SARS-CoV-2 Spike Protein Activity: A Virtual Screening and Binding Assay Study.
Int J Mol Sci
December 2024
Abel Salazar Institute of Biomedical Sciences (ICBAS), University of Porto, 4050-313 Porto, Portugal.
Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) is a respiratory virus that emerged in late 2019 and rapidly spread worldwide, causing the COVID-19 pandemic. The spike glycoprotein (S protein) plays a crucial role in viral target recognition and entry by interacting with angiotensin, converting enzyme 2 (ACE2), the functional receptor for the virus, via its receptor binding domain (RBD). The RBD availability for this interaction can be influenced by external factors, such as fatty acids.
View Article and Find Full Text PDFA multivariate soil temperature interval forecasting method for precision regulation of plant growth environment.
Front Plant Sci
December 2024
College of Big Data and Internet, Shenzhen Technology University, Shenzhen, China.
Foliage plants have strict requirements for their growing environment, and timely and accurate soil temperature forecasts are crucial for their growth and health. Soil temperature exhibits by its non-linear variations, time lags, and coupling with multiple variables, making precise short-term multi-step forecasts challenging. To address this issue, this study proposes a multivariate forecasting method suitable for soil temperature forecasting.
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