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A Computational Model for Overcoming Drug Resistance Using Selective Dual-Inhibitors for Aurora Kinase A and Its T217D Variant

https://doi.org/10.1021/mp4003893
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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Flexible protein–ligand docking by global energy optimization in internal coordinates
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Flexible docking using tabu search and an empirical estimate of binding affinity
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Automated docking of flexible ligands: Applications of autodock
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Fast, efficient generation of high‐quality atomic charges. AM1‐BCC model: II. Parameterization and validation
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UCSF Chimera—A visualization system for exploratory research and analysis
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AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility
inferredcites →https://doi.org/10.1002/prot.21123openalex-snapshot
Comparison of multiple Amber force fields and development of improved protein backbone parameters
inferredcites →https://doi.org/10.1006/jcph.1999.6201openalex-snapshot
NAMD2: Greater Scalability for Parallel Molecular Dynamics
inferredcites →https://doi.org/10.1006/jmbi.1993.1626openalex-snapshot
Comparative Protein Modelling by Satisfaction of Spatial Restraints
inferredcites →https://doi.org/10.1007/s10549-011-1600-5openalex-snapshot
Single nucleotide polymorphisms in the 20q13 amplicon genes in relation to breast cancer risk and clinical outcome
inferredcites →https://doi.org/10.1007/s10637-012-9798-6openalex-snapshot
Aurora kinase inhibitors: Progress towards the clinic
inferredcites →https://doi.org/10.1016/j.bmc.2010.11.064openalex-snapshot
Computational approach to the identification of novel Aurora-A inhibitors
inferredcites →https://doi.org/10.1016/j.bmcl.2006.10.086openalex-snapshot
Structural basis for the inhibition of Aurora A kinase by a novel class of high affinity disubstituted pyrimidine inhibitors
inferredcites →https://doi.org/10.1016/j.bmcl.2009.09.073openalex-snapshot
Design of novel α7-subtype-preferring nicotinic acetylcholine receptor agonists: Application of docking and MM-PBSA computational approaches, synthetic and pharmacological studies
inferredcites →https://doi.org/10.1016/j.ejca.2011.07.008openalex-snapshot
Phase I, open-label, multicentre, dose-escalation, pharmacokinetic and pharmacodynamic trial of the oral aurora kinase inhibitor PF-03814735 in advanced solid tumours
inferredcites →https://doi.org/10.1016/j.jmgm.2009.12.003openalex-snapshot
Ensemble-based virtual screening reveals dual-inhibitors for the p53–MDM2/MDMX interactions
inferredcites →https://doi.org/10.1016/j.jmgm.2010.12.003openalex-snapshot
Relaxed complex scheme suggests novel inhibitors for the lyase activity of DNA polymerase beta
inferredcites →https://doi.org/10.1016/s0959-440x(02)00344-5openalex-snapshot
Rotamer Libraries in the 21st Century
inferredcites →https://doi.org/10.1016/s0969-2126(02)00907-3openalex-snapshot
Structures of the Cancer-Related Aurora-A, FAK, and EphA2 Protein Kinases from Nanovolume Crystallography
inferredcites →https://doi.org/10.1021/ar000033jopenalex-snapshot
Calculating Structures and Free Energies of Complex Molecules: Combining Molecular Mechanics and Continuum Models
inferredcites →https://doi.org/10.1021/cb100053qopenalex-snapshot
Drug-Resistant Aurora A Mutants for Cellular Target Validation of the Small Molecule Kinase Inhibitors MLN8054 and MLN8237
inferredcites →https://doi.org/10.1021/ci4002102openalex-snapshot
A Contribution to the Drug Resistance Mechanism of Darunavir, Amprenavir, Indinavir, and Saquinavir Complexes with HIV-1 Protease Due to Flap Mutation I50V: A Systematic MM–PBSA and Thermodynamic Integration Study
inferredcites →https://doi.org/10.1021/ct700119mopenalex-snapshot
Clustering Molecular Dynamics Trajectories: 1. Characterizing the Performance of Different Clustering Algorithms
inferredcites →https://doi.org/10.1021/ja0260162openalex-snapshot
Computational Drug Design Accommodating Receptor Flexibility: The Relaxed Complex Scheme
inferredcites →https://doi.org/10.1021/jm049076mopenalex-snapshot
Potent and Selective Aurora Inhibitors Identified by the Expansion of a Novel Scaffold for Protein Kinase Inhibition
inferredcites →https://doi.org/10.1021/jm049081qopenalex-snapshot
Validation and Use of the MM-PBSA Approach for Drug Discovery
inferredcites →https://doi.org/10.1021/jm100262jopenalex-snapshot
Imidazo[4,5-b]pyridine Derivatives As Inhibitors of Aurora Kinases: Lead Optimization Studies toward the Identification of an Orally Bioavailable Preclinical Development Candidate
inferredcites →https://doi.org/10.1021/jm800984vopenalex-snapshot
Fragment-Based Discovery of the Pyrazol-4-yl Urea (AT9283), a Multitargeted Kinase Inhibitor with Potent Aurora Kinase Activity
inferredcites →https://doi.org/10.1021/jm9000314openalex-snapshot
A Class of 2,4-Bisanilinopyrimidine Aurora A Inhibitors with Unusually High Selectivity against Aurora B
inferredcites →https://doi.org/10.1038/embor.2010.171openalex-snapshot
Uncovering new substrates for Aurora A kinase
inferredcites →https://doi.org/10.1038/nature05610openalex-snapshot
Patterns of somatic mutation in human cancer genomes
inferredcites →https://doi.org/10.1038/nbt1358openalex-snapshot
A quantitative analysis of kinase inhibitor selectivity
inferredcites →https://doi.org/10.1038/nrurol.2013.35openalex-snapshot
Aurora kinase inhibitors light up the therapeutic horizon in bladder cancer
inferredcites →https://doi.org/10.1038/sj.onc.1201065openalex-snapshot
A putative serine/threonine kinase encoding gene BTAK on chromosome 20q13 is amplified and overexpressed in human breast cancer cell lines
inferredcites →https://doi.org/10.1039/c2mb25217aopenalex-snapshot
Molecular dynamics and free energy studies on Aurora kinase A and its mutant bound with MLN8054: insight into molecular mechanism of subtype selectivity
inferredcites →https://doi.org/10.1042/bj20091530openalex-snapshot
Crystal structure of an Aurora-A mutant that mimics Aurora-B bound to MLN8054: insights into selectivity and drug design
inferredcites →https://doi.org/10.1074/jbc.m406802200openalex-snapshot
Aurora-A Abrogation of p53 DNA Binding and Transactivation Activity by Phosphorylation of Serine 215
inferredcites →https://doi.org/10.1093/nar/gkj067openalex-snapshot
DrugBank: a comprehensive resource for in silico drug discovery and exploration
inferredcites →https://doi.org/10.1093/nar/gkm276openalex-snapshot
PDB2PQR: expanding and upgrading automated preparation of biomolecular structures for molecular simulations
inferredcites →https://doi.org/10.1097/cmr.0b013e32835df5e4openalex-snapshot
The pan-Aurora kinase inhibitor, PHA-739358, induces apoptosis and inhibits migration in melanoma cell lines
inferredcites →https://doi.org/10.1103/physreve.65.031910openalex-snapshot
Convergence of sampling in protein simulations
inferredcites →https://doi.org/10.1103/physrevlett.68.2696openalex-snapshot
Large-amplitude nonlinear motions in proteins
inferredcites →https://doi.org/10.1109/tpami.1979.4766909openalex-snapshot
A Cluster Separation Measure
inferredcites →https://doi.org/10.1110/ps.036590.108openalex-snapshot
Modulation of kinase‐inhibitor interactions by auxiliary protein binding: Crystallography studies on Aurora A interactions with VX‐680 and with TPX2
inferredcites →https://doi.org/10.1111/j.1747-0285.2012.01340.xopenalex-snapshot
Discovery of Small Molecule Inhibitors that Interact with γ‐Tubulin
inferredcites →https://doi.org/10.1124/mol.112.082347openalex-snapshot
Small Molecule Inhibitors of ERCC1-XPF Protein-Protein Interaction Synergize Alkylating Agents in Cancer Cells
inferredcites →https://doi.org/10.1371/journal.pone.0051329openalex-snapshot
Virtual Screening and Biological Evaluation of Inhibitors Targeting the XPA-ERCC1 Interaction
inferredcites →https://doi.org/10.1517/13543784.2013.789858openalex-snapshot
Antimitotic agents for the treatment of patients with metastatic castrate-resistant prostate cancer
inferredcites →https://doi.org/10.2174/1381612811319120016openalex-snapshot
Binding Free Energy Estimation for Protein-Ligand Complex Based on MM-PBSA with Various Partial Charge Models
inferredcites →https://doi.org/10.2174/138920307781369382openalex-snapshot
Structure-Based Drug Design: Docking and Scoring
inferredcites →https://doi.org/10.3390/ijms13044545openalex-snapshot
Identification of Novel Potential β-N-Acetyl-D-Hexosaminidase Inhibitors by Virtual Screening, Molecular Dynamics Simulation and MM-PBSA Calculations
inferredcites →https://doi.org/10.6026/97320630005368openalex-snapshot
Structure-based drug design and AutoDock study of potential protein tyrosine kinase inhibitors

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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Molecular Dynamics Simulation and Prediction of Druggable Binding Sites
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Molecular dynamics simulations and novel drug discovery
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Dynamics of human protein kinase Aurora A linked to drug selectivity
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