In silico model for P-glycoprotein substrate prediction: insights from molecular dynamics and in vitro studies
出版年份 2013 全文链接
标题
In silico model for P-glycoprotein substrate prediction: insights from molecular dynamics and in vitro studies
作者
关键词
P-glycoprotein, Substrate binding, Molecular dynamics, Molecular modeling, MDR, Caco-2
出版物
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
Volume 27, Issue 4, Pages 347-363
出版商
Springer Nature
发表日期
2013-05-01
DOI
10.1007/s10822-013-9650-x
参考文献
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。- Insights on P-Glycoprotein’s Efflux Mechanism Obtained by Molecular Dynamics Simulations
- (2012) Ricardo J. Ferreira et al. Journal of Chemical Theory and Computation
- Molecular Dynamics Simulations of the Bacterial ABC Transporter SAV1866 in the Closed Form
- (2012) Jean-François St-Pierre et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Chem-bioinformatics and in vitro approaches for candidate optimization: a case study of NSC745689 as a promising antitumor agent
- (2012) Prajwal P. Nandekar et al. MEDICINAL CHEMISTRY RESEARCH
- Crystal structure of the multidrug transporter P-glycoprotein from Caenorhabditis elegans
- (2012) Mi Sun Jin et al. NATURE
- Conformational Coupling of the Nucleotide-Binding and the Transmembrane Domains in ABC Transporters
- (2011) Po-Chao Wen et al. BIOPHYSICAL JOURNAL
- Molecular-Dynamics Simulations of the ATP/apo State of a Multidrug ATP-Binding Cassette Transporter Provide a Structural and Mechanistic Basis for the Asymmetric Occluded State
- (2011) Peter M. Jones et al. BIOPHYSICAL JOURNAL
- Structural consequences of ATP hydrolysis on the ABC transporter NBD dimer: Molecular dynamics studies of HlyB
- (2011) João M. Damas et al. PROTEIN SCIENCE
- Conformational changes induced by ATP-hydrolysis in an ABC transporter: A molecular dynamics study of the Sav1866 exporter
- (2011) A. Sofia Oliveira et al. PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS
- Identification of permeability-related hurdles in oral delivery of curcumin using the Caco-2 cell model
- (2010) Banrida Wahlang et al. EUROPEAN JOURNAL OF PHARMACEUTICS AND BIOPHARMACEUTICS
- Assessing the Performance of the MM/PBSA and MM/GBSA Methods. 1. The Accuracy of Binding Free Energy Calculations Based on Molecular Dynamics Simulations
- (2010) Tingjun Hou et al. Journal of Chemical Information and Modeling
- Insights into the Molecular Mechanism of an ABC Transporter: Conformational Changes in the NBD Dimer of MJ0796
- (2010) A. Sofia F. Oliveira et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Molecular dynamics simulation of the transmembrane subunit of BtuCD in the lipid bilayer
- (2010) TingGuang Sun et al. Science China-Life Sciences
- Multidrug efflux pumps: drug binding - gates or cavity?
- (2009) Emily Crowley et al. FEBS Journal
- Functional role of the linker region in purified human P-glycoprotein
- (2009) Tomomi Sato et al. FEBS Journal
- Comparison of the inward- and outward-open homology models and ligand binding of human P-glycoprotein
- (2009) Ilza K. Pajeva et al. FEBS Journal
- The Conformational Transition Pathway of ATP Binding Cassette Transporter MsbA Revealed by Atomistic Simulations
- (2009) Jing-Wei Weng et al. JOURNAL OF BIOLOGICAL CHEMISTRY
- Identification of Residues in the Drug Translocation Pathway of the Human Multidrug Resistance P-glycoprotein by Arginine Mutagenesis
- (2009) Tip W. Loo et al. JOURNAL OF BIOLOGICAL CHEMISTRY
- The Universal Protein Resource (UniProt) in 2010
- (2009) NUCLEIC ACIDS RESEARCH
- Disulfide conformation and design at helix N-termini
- (2009) S. Indu et al. PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS
- Structure of P-Glycoprotein Reveals a Molecular Basis for Poly-Specific Drug Binding
- (2009) S. G. Aller et al. SCIENCE
- Insights into How Nucleotide-Binding Domains Power ABC Transport
- (2009) Simon Newstead et al. STRUCTURE
- Molecular models of human P-glycoprotein in two different catalytic states
- (2009) Jean-Paul Becker et al. BMC STRUCTURAL BIOLOGY
- Dimer Opening of the Nucleotide Binding Domains of ABC Transporters after ATP Hydrolysis
- (2008) Po-Chao Wen et al. BIOPHYSICAL JOURNAL
- Processing Mutations Disrupt Interactions between the Nucleotide Binding and Transmembrane Domains of P-glycoprotein and the Cystic Fibrosis Transmembrane Conductance Regulator (CFTR)
- (2008) Tip W. Loo et al. JOURNAL OF BIOLOGICAL CHEMISTRY
- Opening of the ADP-bound active site in the ABC transporter ATPase dimer: Evidence for a constant contact, alternating sites model for the catalytic cycle
- (2008) Peter M. Jones et al. PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS
- A modified fast (4 day) 96-well plate Caco-2 permeability assay
- (2008) Masashi Uchida et al. JOURNAL OF PHARMACOLOGICAL AND TOXICOLOGICAL METHODS
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