Predicting Binding to P-Glycoprotein by Flexible Receptor Docking
暂无分享,去创建一个
Matthew P. Jacobson | Elena Dolghih | Clifford Bryant | Adam R. Renslo | M. Jacobson | A. Renslo | Clifford Bryant | E. Dolghih | Elena Dolghih
[1] Matthew P Jacobson,et al. Conformational flexibility, internal hydrogen bonding, and passive membrane permeability: successful in silico prediction of the relative permeabilities of cyclic peptides. , 2006, Journal of the American Chemical Society.
[2] David S. Wishart,et al. DrugBank: a knowledgebase for drugs, drug actions and drug targets , 2007, Nucleic Acids Res..
[3] R. Mortimer,et al. Thyroid hormone export from cells: contribution of P-glycoprotein. , 2005, The Journal of endocrinology.
[4] Matthew P. Repasky,et al. Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy. , 2004, Journal of medicinal chemistry.
[5] M C Willingham,et al. Cellular localization of the multidrug-resistance gene product P-glycoprotein in normal human tissues. , 1987, Proceedings of the National Academy of Sciences of the United States of America.
[6] Matthew P. Repasky,et al. Extra precision glide: docking and scoring incorporating a model of hydrophobic enclosure for protein-ligand complexes. , 2006, Journal of medicinal chemistry.
[7] Hege S. Beard,et al. Glide: a new approach for rapid, accurate docking and scoring. 2. Enrichment factors in database screening. , 2004, Journal of medicinal chemistry.
[8] M. Hennessy,et al. A primer on the mechanics of P-glycoprotein the multidrug transporter. , 2007, Pharmacological research.
[9] Robert,et al. Progesterone interacts with P-glycoprotein in multidrug-resistant cells and in the endometrium of gravid uterus. , 1989, The Journal of biological chemistry.
[10] J. Polli,et al. Rational use of in vitro P-glycoprotein assays in drug discovery. , 2001, The Journal of pharmacology and experimental therapeutics.
[11] R. Friesner,et al. Evaluation and Reparametrization of the OPLS-AA Force Field for Proteins via Comparison with Accurate Quantum Chemical Calculations on Peptides† , 2001 .
[12] Alexander Golbraikh,et al. Combinatorial QSAR Modeling of P-Glycoprotein Substrates , 2006, J. Chem. Inf. Model..
[13] V. Ling,et al. Positively cooperative sites for drug transport by P-glycoprotein with distinct drug specificities. , 1997, European journal of biochemistry.
[14] Vijay K Gombar,et al. Predicting P-glycoprotein substrates by a quantitative structure-activity relationship model. , 2004, Journal of pharmaceutical sciences.
[15] Erik Evensen,et al. A computational ensemble pharmacophore model for identifying substrates of P-glycoprotein. , 2002, Journal of medicinal chemistry.
[16] J. Vederas,et al. Conversion of serine to stereochemically pure .beta.-substituted .alpha.-amino acids via .beta.-lactones , 1985 .
[17] A. Seelig. A general pattern for substrate recognition by P-glycoprotein. , 1998, European journal of biochemistry.
[18] I. Pastan,et al. Evidence for two nonidentical drug-interaction sites in the human P-glycoprotein. , 1997, Proceedings of the National Academy of Sciences of the United States of America.
[19] Z. Xiang,et al. On the role of the crystal environment in determining protein side-chain conformations. , 2002, Journal of molecular biology.
[20] E. Wang,et al. Cholesterol interaction with the daunorubicin binding site of P-glycoprotein. , 2000, Biochemical and biophysical research communications.
[21] D. Clarke,et al. Location of the Rhodamine-binding Site in the Human Multidrug Resistance P-glycoprotein* , 2002, The Journal of Biological Chemistry.
[22] P. Morgan,et al. Role of transport proteins in drug discovery and development: a pharmaceutical perspective. , 2008, Xenobiotica; the fate of foreign compounds in biological systems.
[23] D. Clarke,et al. Mutations to amino acids located in predicted transmembrane segment 6 (TM6) modulate the activity and substrate specificity of human P-glycoprotein. , 1994, Biochemistry.
[24] Stephen A. Wring,et al. Passive Permeability and P-Glycoprotein-Mediated Efflux Differentiate Central Nervous System (CNS) and Non-CNS Marketed Drugs , 2002, Journal of Pharmacology and Experimental Therapeutics.
[25] Phil Jeffrey,et al. Central Nervous System Drug Disposition: The Relationship between in Situ Brain Permeability and Brain Free Fraction , 2007, Journal of Pharmacology and Experimental Therapeutics.
[26] A. Schinkel,et al. P-glycoprotein in the blood-brain barrier of mice influences the brain penetration and pharmacological activity of many drugs. , 1996, The Journal of clinical investigation.
[27] Balázs Sarkadi,et al. The role of ABC transporters in drug absorption, distribution, metabolism, excretion and toxicity (ADME-Tox). , 2008, Drug discovery today.
[28] D. Clarke,et al. Methanethiosulfonate Derivatives of Rhodamine and Verapamil Activate Human P-glycoprotein at Different Sites* , 2003, Journal of Biological Chemistry.
[29] J. Fletcher,et al. ABC transporters in cancer: more than just drug efflux pumps , 2010, Nature Reviews Cancer.
[30] I. Pastan,et al. Biochemical, cellular, and pharmacological aspects of the multidrug transporter. , 1999, Annual review of pharmacology and toxicology.
[31] D. Clarke,et al. Simultaneous Binding of Two Different Drugs in the Binding Pocket of the Human Multidrug Resistance P-glycoprotein* , 2003, Journal of Biological Chemistry.
[32] Miguel A. Cabrera,et al. A topological substructural approach for the prediction of P-glycoprotein substrates. , 2006, Journal of pharmaceutical sciences.
[33] I. Hidalgo,et al. Evaluation of the MDR-MDCK cell line as a permeability screen for the blood-brain barrier. , 2005, International journal of pharmaceutics.
[34] R. Friesner,et al. Generalized Born Model Based on a Surface Integral Formulation , 1998 .
[35] Matthew P. Jacobson,et al. An atomistic model of passive membrane permeability: application to a series of FDA approved drugs , 2007, J. Comput. Aided Mol. Des..
[36] Susumu Goto,et al. KEGG for representation and analysis of molecular networks involving diseases and drugs , 2009, Nucleic Acids Res..
[37] Niu Huang,et al. Physics-Based Scoring of Protein-Ligand Complexes: Enrichment of Known Inhibitors in Large-Scale Virtual Screening , 2006, J. Chem. Inf. Model..
[38] M. Delaforge,et al. Characterization of two pharmacophores on the multidrug transporter P-glycoprotein. , 2002, Molecular pharmacology.
[39] W. L. Jorgensen,et al. The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin. , 1988, Journal of the American Chemical Society.
[40] Bo Feng,et al. In Vitro P-glycoprotein Assays to Predict the in Vivo Interactions of P-glycoprotein with Drugs in the Central Nervous System , 2008, Drug Metabolism and Disposition.
[41] Y. Shao,et al. Co-operative, competitive and non-competitive interactions between modulators of P-glycoprotein. , 1996, Biochimica et biophysica acta.
[42] Yiyu Cheng,et al. Identifying P-Glycoprotein Substrates Using a Support Vector Machine Optimized by a Particle Swarm , 2007, J. Chem. Inf. Model..
[43] R. Friesner,et al. Novel procedure for modeling ligand/receptor induced fit effects. , 2006, Journal of medicinal chemistry.
[44] Xuefeng Bruce Ling,et al. Significance Analysis and Multiple Pharmacophore Models for Differentiating P-Glycoprotein Substrates , 2007, J. Chem. Inf. Model..
[45] I. Pastan,et al. Expression of a full-length cDNA for the human "MDR1" gene confers resistance to colchicine, doxorubicin, and vinblastine. , 1987, Proceedings of the National Academy of Sciences of the United States of America.
[46] R. Shipman,et al. Up-Regulation of Transporters and Enzymes by the Vitamin D Receptor Ligands, 1α,25-Dihydroxyvitamin D3 and Vitamin D Analogs, in the Caco-2 Cell Monolayer , 2009, Journal of Pharmacology and Experimental Therapeutics.
[47] I. Poggesi,et al. Computational models for identifying potential P-glycoprotein substrates and inhibitors. , 2006, Molecular pharmaceutics.
[48] J. Hochman,et al. Evaluation of drug interactions with P-glycoprotein in drug discovery: in vitro assessment of the potential for drug-drug interactions with P-glycoprotein. , 2002, Current drug metabolism.
[49] Yue Weng,et al. Structure of P-Glycoprotein Reveals a Molecular Basis for Poly-Specific Drug Binding , 2009, Science.
[50] M. Grever,et al. Rhodamine efflux patterns predict P-glycoprotein substrates in the National Cancer Institute drug screen. , 1994, Molecular pharmacology.
[51] J. R. Somoza,et al. Design and synthesis of tri-ring P3 benzamide-containing aminonitriles as potent, selective, orally effective inhibitors of cathepsin K. , 2005, Journal of medicinal chemistry.
[52] C. Higgins,et al. Communication between multiple drug binding sites on P-glycoprotein. , 2000, Molecular pharmacology.