Docking studies on NSAID/COX-2 isozyme complexes using Contact Statistics analysis
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Giulia Caron | Giuseppe Ermondi | Raelene Lawrence | Dario Longo | G. Caron | G. Ermondi | Rae Lawrence | D. Longo | Raelene Lawrence
[1] Flemming Steen Jørgensen,et al. Conformational analysis of six- and twelve-membered ring compounds by molecular dynamics , 1997, J. Comput. Aided Mol. Des..
[2] J. van Ryn,et al. Designing selective COX-2 inhibitors: molecular modeling approaches. , 2002, Current opinion in drug discovery & development.
[3] Gerd Folkers,et al. Molecular Modeling, Basic Principles and Applications , 1996 .
[4] Martin Stahl,et al. Binding site characteristics in structure-based virtual screening: evaluation of current docking tools , 2003, Journal of molecular modeling.
[5] T. Halgren. Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94 , 1996, J. Comput. Chem..
[6] R. Flower. The development of COX2 inhibitors , 2003, Nature Reviews Drug Discovery.
[7] C. Bayly,et al. The interaction of arginine 106 of human prostaglandin G/H synthase-2 with inhibitors is not a universal component of inhibition mediated by nonsteroidal anti-inflammatory drugs. , 1997, Molecular pharmacology.
[8] L. Marnett,et al. Arachidonic Acid Oxygenation by COX-1 and COX-2 , 1999, The Journal of Biological Chemistry.
[9] Y. Martin,et al. A general and fast scoring function for protein-ligand interactions: a simplified potential approach. , 1999, Journal of medicinal chemistry.
[10] Jonathan W. Essex,et al. A review of protein-small molecule docking methods , 2002, J. Comput. Aided Mol. Des..
[11] Bernard Testa,et al. Lipophilicity Behavior of Model and Medicinal Compounds containing a suilfide, sulfoxide, or sulfone moiety , 1997 .
[12] Molecular-dynamics and NMR investigation of the property space of the zwitterionic antihistamine cetirizine , 2001 .
[13] Georges Wipff,et al. High temperature annealed molecular dynamics simulations as a tool for conformational sampling. Application to the bicyclic “222” cryptand , 1990 .
[14] D. J. Price,et al. Assessing scoring functions for protein-ligand interactions. , 2004, Journal of medicinal chemistry.
[15] W. Kiefer,et al. Cyclooxygenase inhibitors--current status and future prospects. , 2001, European journal of medicinal chemistry.
[16] E. Schapoval,et al. pKa determination of nimesulide in methanol —water mixtures by potentiometric titrations , 1997 .
[17] F. Jørgensen,et al. Molecular mechanics calculations of proteins. Comparison of different energy minimization strategies. , 1997, Journal of biomolecular structure & dynamics.
[18] J. Ippolito,et al. The contribution of halogen atoms to protein-ligand interactions. , 1992, International journal of biological macromolecules.
[19] J. S. Dixon,et al. Evaluation of the CASP2 docking section , 1997, Proteins.
[20] Oriana Tabarrini,et al. Chemometric rationalization of the structural and physicochemical basis for selective cyclooxygenase-2 inhibition: Toward more specific ligands , 2000, J. Comput. Aided Mol. Des..
[21] R. Kurumbail,et al. Structural basis for selective inhibition of cyclooxygenase-2 by anti-inflammatory agents , 1996, Nature.
[22] Giulia Caron,et al. Contribution of ionization and lipophilicity to drug binding to albumin: a preliminary step toward biodistribution prediction. , 2004, Journal of medicinal chemistry.
[23] B. Hinz,et al. Cyclooxygenase-2--10 years later. , 2002, The Journal of pharmacology and experimental therapeutics.
[24] Carlos Pérez,et al. Automated docking and molecular dynamics simulations of nimesulide in the cyclooxygenase active site of human prostaglandin-endoperoxide synthase-2 (COX-2) , 2000, J. Comput. Aided Mol. Des..
[25] William L. Jorgensen,et al. 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 , 2000 .
[26] R. Kurumbail,et al. Cyclooxygenase enzymes: catalysis and inhibition. , 2001, Current opinion in structural biology.
[27] Renxiao Wang,et al. Comparative evaluation of 11 scoring functions for molecular docking. , 2003, Journal of medicinal chemistry.
[28] Gerhard Klebe,et al. Comparison of Automatic Three-Dimensional Model Builders Using 639 X-ray Structures , 1994, J. Chem. Inf. Comput. Sci..
[29] Patrick Gaillard,et al. The conformation-dependent lipophilicity of morphine glucuronides as calculated from their molecular lipophilicity potential , 1994 .
[30] Lawrence J Marnett,et al. A Novel Mechanism of Cyclooxygenase-2 Inhibition Involving Interactions with Ser-530 and Tyr-385* , 2003, Journal of Biological Chemistry.
[31] P. Carrupt,et al. Quantitative structure-metabolism relationship analyses of MAO-mediated toxication of 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine and analogues. , 1992, Chemical research in toxicology.
[32] J. Talley,et al. Selective inhibitors of cyclooxygenase-2 (COX-2). , 1999, Progress in medicinal chemistry.
[33] G. Klebe,et al. Knowledge-based scoring function to predict protein-ligand interactions. , 2000, Journal of molecular biology.
[34] E. Bosch,et al. A comparison between different approaches to estimate the aqueous pKa values of several non-steroidal anti-inflammatory drugs , 1997 .
[35] Robin Taylor,et al. IsoStar: A library of information about nonbonded interactions , 1997, J. Comput. Aided Mol. Des..
[36] D. Lesieur,et al. Three-dimensional quantitative structure-activity relationships of cyclo-oxygenase-2 (COX-2) inhibitors: a comparative molecular field analysis. , 2001, Journal of medicinal chemistry.
[37] L. Marnett,et al. Cyclooxygenase 2 inhibitors: discovery, selectivity and the future. , 1999, Trends in pharmacological sciences.
[38] Juan J Perez,et al. Differential binding mode of diverse cyclooxygenase inhibitors. , 2002, Journal of molecular graphics & modelling.