Applications of computer-aided approaches in the development of hepatitis C antiviral agents
出版年份 2017 全文链接
标题
Applications of computer-aided approaches in the development of hepatitis C antiviral agents
作者
关键词
-
出版物
Expert Opinion on Drug Discovery
Volume 12, Issue 4, Pages 407-425
出版商
Informa UK Limited
发表日期
2017-02-04
DOI
10.1080/17460441.2017.1291628
参考文献
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注意:仅列出部分参考文献,下载原文获取全部文献信息。- Molecular modeling study on the drug resistance mechanism of NS5B polymerase to TMC647055
- (2016) Huiqun Wang et al. Biochemistry and Cell Biology
- Computational study on the drug resistance mechanism of hepatitis C virus NS5B RNA-dependent RNA polymerase mutants to BMS-791325 by molecular dynamics simulation and binding free energy calculations
- (2016) Dabo Pan et al. CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS
- Computational study on the binding and unbinding mechanism of HCV NS5B with the inhibitor GS-461203 and substrate using conventional and steered molecular dynamics simulations
- (2016) Dabo Pan et al. CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS
- Role of Molecular Dynamics and Related Methods in Drug Discovery
- (2016) Marco De Vivo et al. JOURNAL OF MEDICINAL CHEMISTRY
- 3D-QSAR and molecular docking studies on designing inhibitors of the hepatitis C virus NS5B polymerase
- (2016) Wenlian Li et al. JOURNAL OF MOLECULAR STRUCTURE
- Molecular and Dynamic Mechanism Underlying Drug Resistance in Genotype 3 Hepatitis C NS3/4A Protease
- (2016) Djadé I. Soumana et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- IDX-184 is a superior HCV direct-acting antiviral drug: a QSAR study
- (2016) Abdo A. Elfiky et al. MEDICINAL CHEMISTRY RESEARCH
- Price and affordability of direct-acting antiviral regimens for hepatitis C virus in the United States
- (2016) Elana S. Rosenthal et al. Infectious Agents and Cancer
- New direct-acting antivirals in hepatitis C therapy: a review of sofosbuvir, ledipasvir, daclatasvir, simeprevir, paritaprevir, ombitasvir and dasabuvir
- (2016) Sean M. McConachie et al. Expert Review of Clinical Pharmacology
- A Comprehensive Computational Analysis for the Binding Modes of Hepatitis C Virus NS5A Inhibitors: The Question of Symmetry
- (2016) Marawan Ahmed et al. ACS Infectious Diseases
- Unknown
- (2016) JOURNAL OF COMPUTATIONAL CHEMISTRY
- Discovery of Novel Hepatitis C Virus NS5B Polymerase Inhibitors by Combining Random Forest, Multiple e-Pharmacophore Modeling and Docking
- (2016) Yu Wei et al. PLoS One
- Global prevalence of pre-existing HCV variants resistant to direct-acting antiviral agents (DAAs): mining the GenBank HCV genome data
- (2016) Zhi-wei Chen et al. Scientific Reports
- Hepatitis C Virus–Associated Cancer
- (2015) Ming V. Lin et al. Annual Review of Pathology-Mechanisms of Disease
- Virtual Screening and Molecular Dynamics Simulations from a Bank of Molecules of the Amazon Region Against Functional NS3-4A Protease-Helicase Enzyme of Hepatitis C Virus
- (2015) Alan Sena Pinheiro et al. APPLIED BIOCHEMISTRY AND BIOTECHNOLOGY
- Enhanced sampling techniques in molecular dynamics simulations of biological systems
- (2015) Rafael C. Bernardi et al. BIOCHIMICA ET BIOPHYSICA ACTA-GENERAL SUBJECTS
- Enhanced molecular dynamics sampling of drug target conformations
- (2015) Isela G. Rodriguez-Bussey et al. BIOPOLYMERS
- Discovery of Novel Peptidomimetics as Irreversible CHIKV NsP2 Protease Inhibitors Using Quantum Mechanical-Based Ligand Descriptors
- (2015) Eman M. El-labbad et al. Chemical Biology & Drug Design
- The impact of molecular dynamics on drug design: applications for the characterization of ligand–macromolecule complexes
- (2015) Jérémie Mortier et al. DRUG DISCOVERY TODAY
- Efficacy of Sofosbuvir Plus Ribavirin With or Without Peginterferon-Alfa in Patients With Hepatitis C Virus Genotype 3 Infection and Treatment-Experienced Patients With Cirrhosis and Hepatitis C Virus Genotype 2 Infection
- (2015) Graham R. Foster et al. GASTROENTEROLOGY
- Homology Model-Based Virtual Screening for the Identification of Human Helicase DDX3 Inhibitors
- (2015) Roberta Fazi et al. Journal of Chemical Information and Modeling
- Structure-Based Discovery of Novel Cyclophilin A Inhibitors for the Treatment of Hepatitis C Virus Infections
- (2015) Suhui Yang et al. JOURNAL OF MEDICINAL CHEMISTRY
- Molecular docking, 2D and 3D-QSAR studies of new indole-based derivatives as HCV-NS5B polymerase inhibitors
- (2015) Jahan B. Ghasemi et al. Journal of the Iranian Chemical Society
- Exploring resistance mechanisms of HCV NS3/4A protease mutations to MK5172: insight from molecular dynamics simulations and free energy calculations
- (2015) Yan Guan et al. Molecular BioSystems
- Large-scale structure-activity relationship study of hepatitis C virus NS5B polymerase inhibition using SMILES-based descriptors
- (2015) Apilak Worachartcheewan et al. MOLECULAR DIVERSITY
- Analysis of the Resistance of Hepatitis C Virus NS5B Polymerase Inhibitors via Docking and Molecular Dynamics Simulation
- (2015) Tanaporn Uengwetwanit et al. Molecular Informatics
- Using the Hepatitis C Virus RNA-Dependent RNA Polymerase as a Model to Understand Viral Polymerase Structure, Function and Dynamics
- (2015) Ester Sesmero et al. Viruses-Basel
- Host-Targeting Agents to Prevent and Cure Hepatitis C Virus Infection
- (2015) Mirjam Zeisel et al. Viruses-Basel
- What can we learn from molecular dynamics simulations for GPCR drug design?
- (2015) Christofer S. Tautermann et al. Computational and Structural Biotechnology Journal
- The competitive binding between inhibitors and substrates of HCV NS3/4A protease: A general mechanism of drug resistance
- (2014) Yan Guan et al. ANTIVIRAL RESEARCH
- Molecular modeling and residue interaction network studies on the mechanism of binding and resistance of the HCV NS5B polymerase mutants to VX-222 and ANA598
- (2014) Weiwei Xue et al. ANTIVIRAL RESEARCH
- Activity prediction of hepatitis C virus NS5B polymerase inhibitors of pyridazinone derivatives
- (2014) Jing Chen et al. CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS
- In Silico Screening for Potent Inhibitors against the NS3/4A Protease of Hepatitis C Virus
- (2014) Arthitaya Meeprasert et al. CURRENT PHARMACEUTICAL DESIGN
- Daclatasvir-Like Inhibitors of NS5A Block Early Biogenesis of Hepatitis C Virus–Induced Membranous Replication Factories, Independent of RNA Replication
- (2014) Carola Berger et al. GASTROENTEROLOGY
- Structural and Energetic Analysis of 2-Aminobenzimidazole Inhibitors in Complex with the Hepatitis C Virus IRES RNA Using Molecular Dynamics Simulations
- (2014) Niel M. Henriksen et al. Journal of Chemical Information and Modeling
- Key Binding and Susceptibility of NS3/4A Serine Protease Inhibitors against Hepatitis C Virus
- (2014) Arthitaya Meeprasert et al. Journal of Chemical Information and Modeling
- A Refined Model of the HCV NS5A Protein Bound to Daclatasvir Explains Drug-Resistant Mutations and Activity against Divergent Genotypes
- (2014) Khaled H. Barakat et al. Journal of Chemical Information and Modeling
- Assessing the performance of MM/PBSA and MM/GBSA methods. 4. Accuracies of MM/PBSA and MM/GBSA methodologies evaluated by various simulation protocols using PDBbind data set
- (2014) Huiyong Sun et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Assessing the performance of MM/PBSA and MM/GBSA methods. 5. Improved docking performance using high solute dielectric constant MM/GBSA and MM/PBSA rescoring
- (2014) Huiyong Sun et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Computational Study on the Inhibitor Binding Mode and Allosteric Regulation Mechanism in Hepatitis C Virus NS3/4A Protein
- (2014) Weiwei Xue et al. PLoS One
- In Silico Identification and Evaluation of Leads for the Simultaneous Inhibition of Protease and Helicase Activities of HCV NS3/4A Protease Using Complex Based Pharmacophore Mapping and Virtual Screening
- (2014) Abdul Wadood et al. PLoS One
- Comparative Molecular Dynamics Simulation of Hepatitis C Virus NS3/4A Protease (Genotypes 1b, 3a and 4a) Predicts Conformational Instability of the Catalytic Triad in Drug Resistant Strains
- (2014) Mitchell Kramer et al. PLoS One
- The crystal structure of NS5A domain 1 from genotype 1a reveals new clues to the mechanism of action for dimeric HCV inhibitors
- (2014) Sebastian M. Lambert et al. PROTEIN SCIENCE
- A human ether-á-go-go-related (hERG) ion channel atomistic model generated by long supercomputer molecular dynamics simulations and its use in predicting drug cardiotoxicity
- (2014) Anwar Anwar-Mohamed et al. TOXICOLOGY LETTERS
- Potent hepatitis C inhibitors bind directly to NS5A and reduce its affinity for RNA
- (2014) David B. Ascher et al. Scientific Reports
- Modern 2D QSAR for drug discovery
- (2014) Richard A. Lewis et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Coarse-Graining Methods for Computational Biology
- (2013) Marissa G. Saunders et al. Annual Review of Biophysics
- Characterization of Hepatitis C Virus Resistance from a Multiple-Dose Clinical Trial of the Novel NS5A Inhibitor GS-5885
- (2013) Kelly A. Wong et al. ANTIMICROBIAL AGENTS AND CHEMOTHERAPY
- Combined 3D-QSAR, Molecular Docking, Molecular Dynamics Simulation, and Binding Free Energy Calculation Studies on the 5-Hydroxy-2H-Pyridazin-3-One Derivatives as HCV NS5B Polymerase Inhibitors
- (2013) Haijing Yu et al. Chemical Biology & Drug Design
- Detailed Computational Study of the Active Site of the Hepatitis C Viral RNA Polymerase to Aid Novel Drug Design
- (2013) Khaled H. Barakat et al. Journal of Chemical Information and Modeling
- Quantum polarized ligand docking investigation to understand the significance of protonation states in histone deacetylase inhibitors
- (2013) Subha Kalyaanamoorthy et al. JOURNAL OF MOLECULAR GRAPHICS & MODELLING
- Density functional study of Cu2+-phenylalanine complex under micro-solvation environment
- (2013) Aravindhan Ganesan et al. JOURNAL OF MOLECULAR GRAPHICS & MODELLING
- Assessing the Performance of MM/PBSA and MM/GBSA Methods. 3. The Impact of Force Fields and Ligand Charge Models
- (2013) Lei Xu et al. JOURNAL OF PHYSICAL CHEMISTRY B
- QSAR and Docking Studies of HCV NS3 Serine Protease Inhibitors
- (2013) Elaine da Cunha et al. Medicinal Chemistry
- Structure modeling and docking study of HCV NS5B-3a RNA polymerase for the identification of potent inhibitors
- (2013) Syed Sikander Azam et al. MEDICINAL CHEMISTRY RESEARCH
- A steered molecular dynamics mediated hit discovery for histone deacetylases
- (2013) Subha Kalyaanamoorthy et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Modelling and enhanced molecular dynamics to steer structure-based drug discovery
- (2013) Subha Kalyaanamoorthy et al. PROGRESS IN BIOPHYSICS & MOLECULAR BIOLOGY
- Molecular Modeling Comparison of the Performance of NS5b Polymerase Inhibitor (PSI-7977) on Prevalent HCV Genotypes
- (2013) Abdo A. Elfiky et al. PROTEIN JOURNAL
- Hepatitis C virus protease inhibitor-resistance mutations: Our experience and review
- (2013) Shuang Wu WORLD JOURNAL OF GASTROENTEROLOGY
- Post-translational modifications of hepatitis C viral proteins and their biological significance
- (2013) Jana Hundt WORLD JOURNAL OF GASTROENTEROLOGY
- Structure of the full-length HCV IRES in solution
- (2013) Julien Pérard et al. Nature Communications
- Insight into the Structural Requirements of Narlaprevir-Type Inhibitors of NS3/NS4A Protease Based on HQSAR and Molecular Field Analyses
- (2012) Jingyu Zhu et al. COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING
- Characterization of Domain–Peptide Interaction Interface: Prediction of SH3 Domain-Mediated Protein–Protein Interaction Network in Yeast by Generic Structure-Based Models
- (2012) Tingjun Hou et al. JOURNAL OF PROTEOME RESEARCH
- Treating hepatitis C: current standard of care and emerging direct-acting antiviral agents
- (2012) F. Poordad et al. JOURNAL OF VIRAL HEPATITIS
- Sesquiterpene Lactones with Anti-Hepatitis C Virus Activity Using Molecular Descriptors
- (2012) Michelle Rossini et al. Letters in Drug Design & Discovery
- Structure-based predictive model for some benzimidazole inhibitors of hepatitis C virus NS5B polymerase
- (2012) Amr H. Mahmoud et al. MEDICINAL CHEMISTRY RESEARCH
- Understanding the structural and energetic basis of inhibitor and substrate bound to the full-length NS3/4A: insights from molecular dynamics simulation, binding free energy calculation and network analysis
- (2012) Weiwei Xue et al. Molecular BioSystems
- New Details of HCV NS3/4A Proteinase Functionality Revealed by a High-Throughput Cleavage Assay
- (2012) Sergey A. Shiryaev et al. PLoS One
- Virtual Screening and Biological Evaluation of Inhibitors Targeting the XPA-ERCC1 Interaction
- (2012) Khaled H. Barakat et al. PLoS One
- Molecular modeling study on the resistance mechanism of HCV NS3/4A serine protease mutants R155K, A156V and D168A to TMC435
- (2011) Weiwei Xue et al. ANTIVIRAL RESEARCH
- Molecular dynamics simulations and drug discovery
- (2011) Jacob D Durrant et al. BMC BIOLOGY
- QSAR Models for Phosphoramidate Prodrugs of 2′-Methylcytidine as Inhibitors of Hepatitis C Virus Based on PSO Boosting
- (2011) Zhengjun Cheng et al. Chemical Biology & Drug Design
- Hepatitis C virus resistance to protease inhibitors
- (2011) Philippe Halfon et al. JOURNAL OF HEPATOLOGY
- Thiazolides as Novel Antiviral Agents. 2. Inhibition of Hepatitis C Virus Replication
- (2011) Andrew V. Stachulski et al. JOURNAL OF MEDICINAL CHEMISTRY
- Hepatitis C virus p7: molecular function and importance in hepatitis C virus life cycle and potential antiviral target
- (2011) Saba Khaliq et al. LIVER INTERNATIONAL
- Simple and accurate approaches to predict the activity of benzothiadiazine derivatives as HCV inhibitors
- (2011) Li Su et al. MEDICINAL CHEMISTRY RESEARCH
- An overview of HCV molecular biology, replication and immune responses
- (2011) Usman A Ashfaq et al. Virology Journal
- In Vitro Resistance Profile of the Hepatitis C Virus NS3/4A Protease Inhibitor TMC435
- (2010) O. Lenz et al. ANTIMICROBIAL AGENTS AND CHEMOTHERAPY
- Structure-based virtual screening, synthesis and SAR of novel inhibitors of hepatitis C virus NS5B polymerase
- (2010) Tanaji T. Talele et al. BIOORGANIC & MEDICINAL CHEMISTRY
- Conformational Stability of Hepatitis C Virus NS3 Protease
- (2010) Olga Abian et al. BIOPHYSICAL JOURNAL
- Recent Advances in Ligand-Based Drug Design: Relevance and Utility of the Conformationally Sampled Pharmacophore Approach
- (2010) Chayan Acharya et al. Current Computer-Aided Drug Design
- Pharmacophore modeling and applications in drug discovery: challenges and recent advances
- (2010) Sheng-Yong Yang DRUG DISCOVERY TODAY
- 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
- Relaxed complex scheme suggests novel inhibitors for the lyase activity of DNA polymerase beta
- (2010) Khaled Barakat et al. JOURNAL OF MOLECULAR GRAPHICS & MODELLING
- All Three Domains of the Hepatitis C Virus Nonstructural NS5A Protein Contribute to RNA Binding
- (2010) T. L. Foster et al. JOURNAL OF VIROLOGY
- Chemical genetics strategy identifies an HCV NS5A inhibitor with a potent clinical effect
- (2010) Min Gao et al. NATURE
- Ensemble-based virtual screening reveals dual-inhibitors for the p53–MDM2/MDMX interactions
- (2009) Khaled Barakat et al. JOURNAL OF MOLECULAR GRAPHICS & MODELLING
- Crystal Structure of a Novel Dimeric Form of NS5A Domain I Protein from Hepatitis C Virus
- (2009) R. A. Love et al. JOURNAL OF VIROLOGY
- Discovery of the hepatitis C virus
- (2009) Michael Houghton LIVER INTERNATIONAL
- Hepatitis C Virus NS5B Polymerase: QM/MM Calculations Show the Important Role of the Internal Energy in Ligand Binding
- (2008) Jerry M. Parks et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Identification and characterization of coumestans as novel HCV NS5B polymerase inhibitors
- (2008) N. Kaushik-Basu et al. NUCLEIC ACIDS RESEARCH
- Exploring the P2 and P3 ligand binding features for Hepatitis C virus NS3 protease using some 3D QSAR techniques
- (2007) Hsin-Yuan Wei et al. JOURNAL OF MOLECULAR GRAPHICS & MODELLING
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