Induced fit docking, pharmacophore modeling, and molecular dynamic simulations on thiazolidinedione derivatives to explore key interactions with Tyr48 in polyol pathway

No abstract is available for this paper.

• Publication year

  2014

• Venue

  Journal of Molecular Modeling

• Publication date

  2014-06-29

• Fields of study

  Medicine, Chemistry

• Identifiers
  DOI 10.1007/s00894-014-2348-8PMID 24974084
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

• Aldose Reductase Inhibitors as Potential Therapeutic Drugs of Diabetic Complications

  2013cited by this paper
• 2D- and 3D-QSAR Studies of Flavonoids, Biflavones and Chalcones: Antiviral, Antibacterial, Antifungal, and Antimycobacterial Activities

  2012cited by this paper
• Pharmacophore modeling, molecular docking, QSAR, and in silico ADMET studies of gallic acid derivatives for immunomodulatory activity

  2012cited by this paper
• UniProt Knowledgebase: a hub of integrated protein data

  2011cited by this paper
• EXPLORING POTENTIAL OF 4-THIAZOLIDINONE: A BRIEF REVIEW

  2009cited by this paper
• QM and Pharmacophore based 3D-QSAR of MK886 Analogues against mPGES-1

  2008cited by this paper
• Epalrestat, an aldose reductase inhibitor, in diabetic neuropathy: An Indian perspective

  2008cited by this paper
• Inhibitors of Human Dihydrofolate Reductase: A Computational Design and Docking Studies Using Glide

  2008cited by this paper
• NCBI BLAST: a better web interface

  2008cited by this paper
• Quantum model of catalysis based on a mobile proton revealed by subatomic x-ray and neutron diffraction studies of h-aldose reductase

  2008cited by this paper
• GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation.

  2008cited by this paper
• Evaluation of in vitro aldose redutase inhibitory activity of 5-arylidene-2,4-thiazolidinediones.

  2007cited by this paper
• Quantitative structure-activity relationship of spirosuccinimide type aldose reductase inhibitors diminishing sorbitol accumulation in vivo.

  2006cited by this paper
• In vitro aldose reductase inhibitory activity of 5-benzyl-2,4-thiazolidinediones.

  2006cited by this paper
• Quantitative structure-activity analysis of 5-arylidene-2,4-thiazolidinediones as aldose reductase inhibitors.

  2006cited by this paper
• A High Dimensional QSAR Study on the Aldose Reductase Inhibitory Activity of Some Flavones: Topological Descriptors in Modeling the Activity

  2006cited by this paper
• PHASE: a new engine for pharmacophore perception, 3D QSAR model development, and 3D database screening: 1. Methodology and preliminary results

  2006cited by this paper
• Extra precision glide: docking and scoring incorporating a model of hydrophobic enclosure for protein-ligand complexes.

  2006cited by this paper
• Evaluation of aldose reductase inhibition and docking studies of some secondary metabolites, isolated from Origanum vulgare L. ssp. hirtum.

  2006cited by this paper
• A neural networks-based drug discovery approach and its application for designing aldose reductase inhibitors.

  2006cited by this paper
• Adverse hepatic and cardiac responses to rosiglitazone in a new mouse model of type 2 diabetes: relation to dysregulated phosphatidylcholine metabolism.

  2006cited by this paper
• Quantitative structure-activity relationship to predict differential inhibition of aldose reductase by flavonoid compounds.

  2005cited by this paper
• GROMACS: Fast, flexible, and free

  2005cited by this paper
• Structure-activity relationships and molecular modelling of 5-arylidene-2,4-thiazolidinediones active as aldose reductase inhibitors.

  2005cited by this paper
• Spirohydantoin derivatives of thiopyrano[2,3-b]pyridin-4(4H)-one as potent in vitro and in vivo aldose reductase inhibitors.

  2005cited by this paper
• Quantitative structure and aldose reductase inhibitory activity relationship of 1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-4-spiro-3'-pyrrolidine-1,2',3,5'-tetrone derivatives.

  2005cited by this paper
• Aldose reductase structures: implications for mechanism and inhibition

  2004cited by this paper
• PRODRG: a tool for high-throughput crystallography of protein-ligand complexes.

  2004cited by this paper
• A biomolecular force field based on the free enthalpy of hydration and solvation: The GROMOS force‐field parameter sets 53A5 and 53A6

  2004cited by this paper
• Prevention of sensory disorders in diabetic Sprague-Dawley rats by aldose reductase inhibition or treatment with ciliary neurotrophic factor

  2004cited by this paper
• Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy.

  2004cited by this paper
• All in the family: aldose reductase and closely related aldo-keto reductases

  2004cited by this paper
• Ultrahigh resolution drug design I: Details of interactions in human aldose reductase–inhibitor complex at 0.66 Å

  2004cited by this paper
• SIRW: a web server for the Simple Indexing and Retrieval System that combines sequence motif searches with keyword searches

  2003cited by this paper
• Multiple sequence alignment with the Clustal series of programs

  2003cited by this paper
• Molecular motors

  2003cited by this paper
• Synthesis and aldose reductase inhibitory activity of 5-arylidene-2,4-thiazolidinediones.

  2002cited by this paper
• Thiazolidinediones and type 2 diabetes: new drugs for an old disease

  2002cited by this paper
• Global and societal implications of the diabetes epidemic

  2001cited by this paper
• Comparative protein structure modeling of genes and genomes.

  2000cited by this paper
• Challenges at the frontiers of structural biology.

  1999cited by this paper
• An aldose redutase inhibitor prevents the intimal thickening in coronary arteries of galactose-fed beagle dogs

  1999cited by this paper
• An aldose reductase inhibitor prevents glucose-induced increase in transforming growth factor-beta and protein kinase C activity in cultured mesangial cells.

  1998cited by this paper
• An aldose reductase inhibitor prevents glucose-induced increase in transforming growth factor-β and protein kinase C activity in cultured human mesangial cells

  1998cited by this paper
• VERIFY3D: assessment of protein models with three-dimensional profiles.

  1997cited by this paper
• Comparison of the effects of inhibitors of aldose reductase and sorbitol dehydrogenase on neurovascular function, nerve conduction and tissue polyol pathway metabolites in streptozotocin-diabetic rats

  1997cited by this paper
• Molecular Modelling: Principles and Applications

  1996cited by this paper
• A fast flexible docking method using an incremental construction algorithm.

  1996cited by this paper
• VMD: visual molecular dynamics.

  1996cited by this paper
• Thirty years of environmental health research--and growing.

  1996cited by this paper
• Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids

  1996cited by this paper
• New approaches for treatment in diabetes: aldose reductase inhibitors.

  1995cited by this paper
• A smooth particle mesh Ewald method

  1995cited by this paper
• Probing the active site of human aldose reductase. Site-directed mutagenesis of Asp-43, Tyr-48, Lys-77, and His-110.

  1993cited by this paper
• Comparative protein modelling by satisfaction of spatial restraints.

  1993cited by this paper
• Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems

  1993cited by this paper
• Verification of protein structures: Patterns of nonbonded atomic interactions

  1993cited by this paper
• PROCHECK: a program to check the stereochemical quality of protein structures

  1993cited by this paper
• THE MISSING TERM IN EFFECTIVE PAIR POTENTIALS

  1987cited by this paper
• Molecular dynamics with coupling to an external bath

  1984cited by this paper
• Purification and characterization of two aldose reductase isoenzymes from rabbit muscle.

  1983cited by this paper
• The sorbitol pathway and the complications of diabetes.

  1973cited by this paper

• Novel thiazolidinedione (TZD) scaffolds as aldose reductase inhibitors, synthesis and molecular docking studies

  2023cites this paper
• Molecular dynamics-driven drug discovery: leaping forward with confidence.

  2017cites this paper
• Systematic exploration of multiple drug binding sites

  2017cites this paper