相关参考文献
注意：仅列出部分参考文献，下载原文获取全部文献信息。Understanding the Dual Inhibition of COX-2 and Carbonic Anhydrase-II by Celecoxib and CG100649 Using Density Functional Theory Calculations and other Molecular Modelling Approaches
Omkar Singh et al.
PROTEIN AND PEPTIDE LETTERS (2015)
Integrated Approach to Structure-Based Enzymatic Drug Design: Molecular Modeling, Spectroscopy, and Experimental Bioactivity
Bahareh Honarparvar et al.
CHEMICAL REVIEWS (2014)
Free Energy Calculations to Estimate Ligand-Binding Affinities in Structure-Based Drug Design
M. Rami Reddy et al.
CURRENT PHARMACEUTICAL DESIGN (2014)
g_mmpbsa-A GROMACS Tool for High-Throughput MM-PBSA Calculations
Rashmi Kumari et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2014)
Assessing the performance of MM/PBSA and MM/GBSA methods. 4. Accuracies of MM/PBSA and MM/GBSA methodologies evaluated by various simulation protocols using PDBbind data set
Huiyong Sun et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)
Assessing the performance of MM/PBSA and MM/GBSA methods. 5. Improved docking performance using high solute dielectric constant MM/GBSA and MM/PBSA rescoring
Huiyong Sun et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)
Comparison of volume and surface area nonpolar solvation free energy terms for implicit solvent simulations
Michael S. Lee et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Assessing the Performance of MM/PBSA and MM/GBSA Methods. 3. The Impact of Force Fields and Ligand Charge Models
Lei Xu et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2013)
Structure and Ligand Based Drug Design Strategies in the Development of Novel 5-LOX Inhibitors
Polamarasetty Aparoy et al.
CURRENT MEDICINAL CHEMISTRY (2012)
Characterization of Domain-Peptide Interaction Interface: Prediction of SH3 Domain-Mediated Protein-Protein Interaction Network in Yeast by Generic Structure-Based Models
Tingjun Hou et al.
JOURNAL OF PROTEOME RESEARCH (2012)
Assessing the Performance of the MM/PBSA and MM/GBSA Methods. 1. The Accuracy of Binding Free Energy Calculations Based on Molecular Dynamics Simulations
Tingjun Hou et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2011)
RED Server: a web service for deriving RESP and ESP charges and building force field libraries for new molecules and molecular fragments
Enguerran Vanquelef et al.
NUCLEIC ACIDS RESEARCH (2011)
Modeling the binding modes of stilbene analogs to cyclooxygenase-2: a molecular docking study
Souhila Bouaziz-Terrachet et al.
JOURNAL OF MOLECULAR MODELING (2010)
The R.ED. tools: advances in RESP and ESP charge derivation and force field library building
Francois-Yves Dupradeau et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)
Molecular basis of cyclooxygenase enzymes (COXs) selective inhibition
Vittorio Limongelli et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2010)
Eicosanoids in inflammation and cancer: the role of COX-2
Smita Agarwal et al.
EXPERT REVIEW OF CLINICAL IMMUNOLOGY (2009)
GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation
Berk Hess et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)
Evolution of nonsteroidal anti-inflammatory drugs (NSAIDs): Cyclooxygenase (COX) inhibition and beyond
P. N. Praveen Rao et al.
JOURNAL OF PHARMACY AND PHARMACEUTICAL SCIENCES (2008)
Molecular determinants for the selective inhibition of cyclooxygenase-2 by lumiracoxib
Anna L. Blobaum et al.
JOURNAL OF BIOLOGICAL CHEMISTRY (2007)
Computer aided drug design approaches to develop cyclooxygenase based novel anti-inflammatory and anti-cancer drugs
R. N. Reddy et al.
CURRENT PHARMACEUTICAL DESIGN (2007)
An Evidence-Based Update on Nonsteroidal Anti-Inflammatory Drugs
C. K. S. Ong et al.
CLINICAL MEDICINE & RESEARCH (2007)
Ligand affinities predicted with the MM/PBSA method:: Dependence on the simulation method and the force field
Aaron Weis et al.
JOURNAL OF MEDICINAL CHEMISTRY (2006)
Ligand coordinate analysis of SC-558 from the active site to the surface of COX-2: A molecular dynamics study
K. V. V. M. Sai Ram et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2006)
Cardiovascular events associated with rofecoxib in a colorectal adenoma chemoprevention trial
RS Bresalier et al.
NEW ENGLAND JOURNAL OF MEDICINE (2005)
Cardiovascular risk associated with celecoxib in a clinical trial for colorectal adenoma prevention
SD Solomon et al.
NEW ENGLAND JOURNAL OF MEDICINE (2005)
Unexpected nanomolar inhibition of carbonic anhydrase by COX-2-selective celecoxib: New pharmacological opportunities due to related binding site recognition
A Weber et al.
JOURNAL OF MEDICINAL CHEMISTRY (2004)
Comparison of lumiracoxib with naproxen and ibuprofen in the Therapeutic Arthritis Research and Gastrointestinal Event Trial (TARGET), reduction in ulcer complications: randomised controlled trial
TJ Schnitzer et al.
LANCET (2004)
Relationship between selective cyclooxygenase-2 inhibitors and acute myocardial infarction in older adults
DH Solomon et al.
CIRCULATION (2004)
A novel mechanism of cyclooxygenase-2 inhibition involving interactions with Ser-530 and Tyr-385
SW Rowlinson et al.
JOURNAL OF BIOLOGICAL CHEMISTRY (2003)
COX-2 and beyond: Approaches to prostaglandin inhibition in human disease
G FitzGerald
NATURE REVIEWS DRUG DISCOVERY (2003)
Insights into protein-protein binding by binding free energy calculation and free energy decomposition for the Ras-Raf and Ras-RaIGDS complexes
H Gohlke et al.
JOURNAL OF MOLECULAR BIOLOGY (2003)
Characterization of celecoxib and valdecoxib binding to cyclooxygenase
WF Hood et al.
MOLECULAR PHARMACOLOGY (2003)
COX-3, a cyclooxygenase-1 variant inhibited by acetaminophen and other analgesic/antipyretic drugs: Cloning, structure, and expression
NV Chandrasekharan et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2002)
Drug therapy: The coxibs, selective inhibitors of cyclooxygenase-2.
GA FitzGerald et al.
NEW ENGLAND JOURNAL OF MEDICINE (2001)
GROMACS 3.0: a package for molecular simulation and trajectory analysis
E Lindahl et al.
JOURNAL OF MOLECULAR MODELING (2001)
Comparison of upper gastrointestinal toxicity of rofecoxib and naproxen in patients with rheumatoid arthritis.
C Bombardier et al.
NEW ENGLAND JOURNAL OF MEDICINE (2000)
Analysis of binding affinities for celecoxib analogues with COX-1 and COX-2 from combined docking and Monte Carlo simulations and insight into the COX-2/COX-1 selectivity
MLP Price et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2000)
Gastrointestinal toxicity with celecoxib vs nonsteroidal anti-inflammatory drugs for osteoarthritis and rheumatoid arthritis - The CLASS study: A randomized controlled trial
FE Silverstein et al.
JAMA-JOURNAL OF THE AMERICAN MEDICAL ASSOCIATION (2000)
Automated docking and molecular dynamics simulations of nimesulide in the cyclooxygenase active site of human prostaglandin-endoperoxide synthase-2 (COX-2)
R García-Nieto et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2000)
The Protein Data Bank
HM Berman et al.
NUCLEIC ACIDS RESEARCH (2000)
分享论文
