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Protein–Ligand Blind Docking Using CB-Dock2
Protein–ligand blind docking is a widely used method for studying the binding sites and poses of ligands and receptors in pharmaceutical and...
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A Case Study for Critical Reagent Qualification for Ligand Binding Assays Using Equivalence Test Methodology
Qualifying critical reagents in ligand binding assays by parallel testing of current and candidate reagent lots is recommended by regulatory agencies...
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Conventional Receptor Radioligand Binding Techniques Applied to the Study of Monoamine Oxidase
Designed to measure binding interactions between small molecules and receptor proteins, radioligand binding approaches may also be applied to...
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Markov State Models to Elucidate Ligand Binding Mechanism
Molecular dynamics simulations can now routinely access the microsecond timescale, making feasible direct sampling of ligand association events....
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Basic Theoretical Description of Sensor-Target Binding
Quantitative measures are highly needed in fluorescence sensing. In this Chapter the reader finds discussion on parameters that have to be optimized...
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MAO Visible Spectroscopy for Ligand Interactions, Redox Chemistry, and Kinetics of Irreversible Inhibition
The covalently bound FAD cofactor in monoamine oxidase (MAO) is reduced by the amine substrate and reoxidized by oxygen. Visible spectroscopy...
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A competitive ligand-binding assay for the detection of neutralizing antibodies against dostarlimab (TSR-042)
Dostarlimab is a humanized anti–PD-1 monoclonal antibody. Dostarlimab (JEMPERLI; TSR-042) was recently approved in the USA and in the EU. The...
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Siglec-E Ligand Downregulation on Hippocampus Neurons Induced Inflammation in Sevoflurane-Associated Perioperative Neurocognitive Disorders in Aged Mice
Activated microglia-induced inflammation in the hippocampus plays an important role in perioperative neurocognitive disorders. Previous studies have...
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Discovery of a small molecule ligand of FRS2 that inhibits invasion and tumor growth
PurposeAberrant activation of the fibroblast growth factor receptor (FGFR) family of receptor tyrosine kinases drives oncogenic signaling through its...
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Computational Screening Using a Combination of Ligand-Based Machine Learning and Molecular Docking Methods for the Repurposing of Antivirals Targeting the SARS-CoV-2 Main Protease
BackgroundCOVID-19 is an infectious disease caused by SARS-CoV-2, a close relative of SARS-CoV. Several studies have searched for COVID-19 therapies....
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Substrate binding modes of purine and pyrimidine nucleotides to human ecto-5′-nucleotidase (CD73) and inhibition by their bisphosphonic acid derivatives
Human ecto-5-nucleotidase (CD73) is involved in purinergic signalling, which influences a diverse range of biological processes. CD73 hydrolyses AMP...
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Antibacterial and cytotoxicity studies of pyrrolo-based organic scaffolds and their binding interaction with bovine serum albumin
Two pyrrolo-based compounds, 1H-pyrrolo[3,2-b]pyridine-3-carboxylic acid ( L1 ) and 1H-pyrrolo[3,2-c]pyridine-4-carboxylic acid ( L2 ), were employed for...
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Antiviral Drug Target Identification and Ligand Discovery
This chapter intends to provide a general overview of web-based resources available for antiviral drug discovery studies. First, we explain how the...
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Blood flow regulates acvrl1 transcription via ligand-dependent Alk1 activity
Hereditary hemorrhagic telangiectasia (HHT) is an autosomal dominant disease characterized by the development of arteriovenous malformations (AVMs)...
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Acrylamide toxicity inhibits chick embryo hepatic alpha, mu, and pi-glutathione S-transferases: molecular dynamic simulations, substrate specificity, and docking
PurposeThis study aims to analyze the effect of acrylamide (AC) on hepatic cells of fertilized eggs. The subclasses of glutathione S-transferases and...
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Kinetic proofreading through the multi-step activation of the ZAP70 kinase underlies early T cell ligand discrimination
T cells recognize a few high-affinity antigens among a vast array of lower affinity antigens. According to the kinetic proofreading model, antigen...
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Characterization of the substrate binding site of an iron detoxifying membrane transporter from Plasmodium falciparum
BackgroundPlasmodium species are entirely dependent upon their host as a source of essential iron. Although it is an indispensable micronutrient,...
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The Role of RNA-Binding Proteins in Cancers
RNA-binding proteins (RBPs) play fundamental roles in most aspects of cell regulation, specifically in post-transcriptional modifications, thanks to...
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Rifabutin but not rifampicin can partly out-balance P-glycoprotein induction by concurrent P-glycoprotein inhibition through high affinity binding to the inhibitory site
Physiology-based pharmacokinetic modeling suggests that rifabutin can out-balance P-glycoprotein (P-gp) induction by concurrent P-gp inhibition....
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Psychedelics promote plasticity by directly binding to BDNF receptor TrkB
Psychedelics produce fast and persistent antidepressant effects and induce neuroplasticity resembling the effects of clinically approved...
