Molecular basis of cyclooxygenase enzymes (COXs) selective inhibition - Wikidata - awgldk - TriplyDB

Molecular basis of cyclooxygenase enzymes (COXs) selective inhibition

Molecular basis of cyclooxygenase enzymes (COXs) selective inhibition

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The Parkinson disease-linked LRRK2 protein mutation I2020T stabilizes an active state conformation leading to increased kinase activity Principles and Overview of Sampling Methods for Modeling Macromolecular Structure and Dynamics Exploring the role of receptor flexibility in structure-based drug discovery Conformational Changes in the Epidermal Growth Factor Receptor: Role of the Transmembrane Domain Investigated by Coarse-Grained MetaDynamics Free Energy Calculations P-loop conformation governed crizotinib resistance in G2032R-mutated ROS1 tyrosine kinase: clues from free energy landscape Funnel metadynamics as accurate binding free-energy method Conservative Secondary Shell Substitution In Cyclooxygenase-2 Reduces Inhibition by Indomethacin Amides and Esters via Altered Enzyme Dynamics.Mechanistic insight into ligand binding to G-quadruplex DNA Substrate binding process and mechanistic functioning of type 1 11β-hydroxysteroid dehydrogenase from enhanced sampling methods.Tolerance of neurite outgrowth to Rho kinase inhibitors decreased by cyclooxygenase-2 inhibitor.The Dynamic Process of Drug-GPCR Binding at Either Orthosteric or Allosteric Sites Evaluated by Metadynamics Residues remote from the binding pocket control the antagonist selectivity towards the corticotropin-releasing factor receptor-1.Kinetics of protein-ligand unbinding: Predicting pathways, rates, and rate-limiting steps.Sampling protein motion and solvent effect during ligand binding Locating binding poses in protein-ligand systems using reconnaissance metadynamics.Anti-inflammatory trends of new benzimidazole derivatives.Accounting for receptor flexibility and enhanced sampling methods in computer-aided drug design.Capture and quality control mechanisms for adenosine-5'-triphosphate binding.Evaluation of anti-inflammatory activity of selected medicinal plants used in Indian traditional medication system in vitro as well as in vivo.Resolving the problem of trapped water in binding cavities: prediction of host-guest binding free energies in the SAMPL5 challenge by funnel metadynamics.Ligand binding to telomeric G-quadruplex DNA investigated by funnel-metadynamics simulations.Computational medicinal chemistry in fragment-based drug discovery: what, how and when.Atomistic-level portrayal of drug-DNA Interplay: a history of courtships and meetings revealed by molecular simulations.Type II kinase inhibitors show an unexpected inhibition mode against Parkinson's disease-linked LRRK2 mutant G2019S.Insights into Ligand-Protein Binding from Local Mechanical Response.Estimation of kinetic and thermodynamic ligand-binding parameters using computational strategies.Binding Kinetics in Drug Discovery.Pharmacophore modeling for COX-1 and -2 inhibitors with LigandScout in comparison to Discovery Studio.Thermodynamics of camphor migration in cytochrome P450cam by atomistic simulations.Developing a CoMSIA Model for Inhibition of COX-2 by Resveratrol Derivatives.Propagation of the Allosteric Modulation Induced by Sodium in the δ-Opioid Receptor.COX Inhibition Profile and Molecular Docking Studies of Some 2-(Trimethoxyphenyl)-Thiazoles.A Three-Site Mechanism for Agonist/Antagonist Selective Binding to Vasopressin Receptors.Well-tempered metadynamics converges asymptotically.Intersubunit physical couplings fostered by the left flipper domain facilitate channel opening of P2X4 receptors.Exploiting Free-Energy Minima to Design Novel EphA2 Protein-Protein Antagonists: From Simulation to Experiment and Return.Effect of Polyphenols From Campomanesia adamantium on Platelet Aggregation and Inhibition of Cyclooxygenases: Molecular Docking and in Vitro Analysis.Protein-ligand (un)binding kinetics as a new paradigm for drug discovery at the crossroad between experiments and modelling Synthesis and evaluation of new benzimidazole-based COX inhibitors: a naproxen-like interaction detected by STD-NMR Computational Approaches for Studying Drug Binding Kinetics

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Molecular basis of cyclooxygenase enzymes (COXs) selective inhibition

http://www.wikidata.org/entity/Q33777769

description

2010 nî lūn-bûn

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2010 թուականի Մարտին հրատարակուած գիտական յօդուած

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2010 թվականի մարտին հրատարակված գիտական հոդված

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2010年の論文

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2010年論文

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2010年論文

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2010年論文

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2010年論文

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2010年論文

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2010年论文

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Molecular basis of cyclooxygenase enzymes (COXs) selective inhibition

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Molecular basis of cyclooxygenase enzymes (COXs) selective inhibition

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Molecular basis of cyclooxygenase enzymes (COXs) selective inhibition

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Molecular basis of cyclooxygenase enzymes (COXs) selective inhibition

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Molecular basis of cyclooxygenase enzymes (COXs) selective inhibition

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Molecular basis of cyclooxygenase enzymes (COXs) selective inhibition

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PNAS.0913377107

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Proceedings of the National Academy of Sciences of the United States of America

P1476

Molecular basis of cyclooxygenase enzymes (COXs) selective inhibition

@en

P2093

Andrea Cavalli

http://www.w3.org/2001/XMLSchema#string

Massimiliano Bonomi

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Michele Parrinello

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P2860

Do selective cyclo-oxygenase-2 inhibitors and traditional non-steroidal anti-inflammatory drugs increase the risk of atherothrombosis? Meta-analysis of randomised trials

Differential sensitivity and mechanism of inhibition of COX-2 oxygenation of arachidonic acid and 2-arachidonoylglycerol by ibuprofen and mefenamic acid

Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method

Structural analysis of NSAID binding by prostaglandin H2 synthase: time-dependent and time-independent inhibitors elicit identical enzyme conformations

Coxibs interfere with the action of aspirin by binding tightly to one monomer of cyclooxygenase-1

The X-ray crystal structure of the membrane protein prostaglandin H2 synthase-1

Structural basis for selective inhibition of cyclooxygenase-2 by anti-inflammatory agents

VMD: visual molecular dynamics

Scalable molecular dynamics with NAMD

Withdrawal of rofecoxib (Vioxx): what about cardiovascular safety of COX-2 selective non-steroidal anti-inflammatory drugs?

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5411-5416

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scholarly article

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12

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107

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Ettore Novellino

Vittorio Limongelli

Luciana Marinelli

Francesco Luigi Gervasio

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2010-03-09T00:00:00Z

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41848511

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20215464

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2851773

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