Related references
Note: Only part of the references are listed.Screening of natural compounds from Cyperus rotundus Linn against SARS-CoV-2 main protease (Mpro): An integrated computational approach
S. Birendra Kumar et al.
COMPUTERS IN BIOLOGY AND MEDICINE (2021)
Molecular Modeling Approach of Serine Protease NS3-4A Genotype 3a as a Potential Drug Target of Hepatitis C Virus: Homology Modeling and Virtual Screening Study
Rashid Hussain et al.
JOURNAL OF COMPUTATIONAL BIOPHYSICS AND CHEMISTRY (2021)
Evaluation of the antioxidant and anti -arthritic potential of Zingiber of fi cinale Rosc. by in vitro and in silico analysis
Selvakumar Murugesan et al.
SOUTH AFRICAN JOURNAL OF BOTANY (2020)
Targeting the SARS-CoV-2 spike glycoprotein prefusion conformation: virtual screening and molecular dynamics simulations applied to the identification of potential fusion inhibitors
Alice Romeo et al.
VIRUS RESEARCH (2020)
Molecular docking and dynamics simulation of FDA approved drugs with the main protease from 2019 novel coronavirus
Hasanain Abdulhameed Odhar et al.
BIOINFORMATION (2020)
In silico analysis and molecular dynamics simulation of human superoxide dismutase 3 (SOD3) genetic variants
G. R. C. Pereira et al.
JOURNAL OF CELLULAR BIOCHEMISTRY (2019)
Structural insight into conformational dynamics of non-active site mutations in KasA: A Mycobacterium tuberculosis target protein
Manikandan Jayaraman et al.
GENE (2019)
An explorative study on Staphyloccocus aureus MurE inhibitor: induced fit docking, binding free energy calculation, and molecular dynamics
Mohammed Afzal Azam et al.
JOURNAL OF RECEPTORS AND SIGNAL TRANSDUCTION (2019)
In silico insight into voltage-gated sodium channel 1.7 inhibition for anti-pain drug discovery
Mingxing Wang et al.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2018)
Molecular dynamics simulation of human estrogen receptor free and bound to morpholine ether benzophenone inhibitor
Amneh Shtaiwi et al.
THEORETICAL CHEMISTRY ACCOUNTS (2018)
Molecular modeling-driven approach for identification of Janus kinase 1 inhibitors through 3D-QSAR, docking and molecular dynamics simulations
Ramesh Itteboina et al.
JOURNAL OF RECEPTORS AND SIGNAL TRANSDUCTION (2017)
Insights into Protein-Ligand Interactions: Mechanisms, Models, and Methods
Xing Du et al.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES (2016)
ConSurf 2016: an improved methodology to estimate and visualize evolutionary conservation in macromolecules
Haim Ashkenazy et al.
NUCLEIC ACIDS RESEARCH (2016)
Structural insights into conformational stability of both wild-type and mutant EZH2 receptor
Imlimaong Aier et al.
SCIENTIFIC REPORTS (2016)
Coffee and Caffeine Are Associated With Decreased Risk of Advanced Hepatic Fibrosis Among Patients With Hepatitis C
Natalia Khalaf et al.
CLINICAL GASTROENTEROLOGY AND HEPATOLOGY (2015)
Naringenin Prevents Obesity, Hepatic Steatosis, and Glucose Intolerance in Male Mice Independent of Fibroblast Growth Factor 21
Julia M. Assini et al.
ENDOCRINOLOGY (2015)
Molecular Docking and Structure-Based Drug Design Strategies
Leonardo G. Ferreira et al.
MOLECULES (2015)
PLIP: fully automated protein-ligand interaction profiler
Sebastian Salentin et al.
NUCLEIC ACIDS RESEARCH (2015)
g_mmpbsa-A GROMACS Tool for High-Throughput MM-PBSA Calculations
Rashmi Kumari et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2014)
Silymarin's Protective Effects and Possible Mechanisms on Alcoholic Fatty Liver for Rats
Wei Zhang et al.
BIOMOLECULES & THERAPEUTICS (2013)
Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments
G. Madhavi Sastry et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2013)
Virologic Escape during Danoprevir (ITMN-191/RG7227) Monotherapy Is Hepatitis C Virus Subtype Dependent and Associated with R155K Substitution
Sharlene R. Lim et al.
ANTIMICROBIAL AGENTS AND CHEMOTHERAPY (2012)
Identification of Non-Macrocyclic Small Molecule Inhibitors against the NS3/4A Serine Protease of Hepatitis C Virus through in Silico Screening
Rima Chaudhuri et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2012)
The Molecular Basis of Drug Resistance against Hepatitis C Virus NS3/4A Protease Inhibitors
Keith P. Romano et al.
PLOS PATHOGENS (2012)
Differential Efficacy of Protease Inhibitors Against HCV Genotypes 2a, 3a, 5a, and 6a NS3/4A Protease Recombinant Viruses
Judith M. Gottwein et al.
GASTROENTEROLOGY (2011)
An Update on Treatment of Genotype 1 Chronic Hepatitis C Virus Infection: 2011 Practice Guideline by the American Association for the Study of Liver Diseases
Marc G. Ghany et al.
HEPATOLOGY (2011)
Hepatitis C virus resistance to protease inhibitors
Philippe Halfon et al.
JOURNAL OF HEPATOLOGY (2011)
Discovery and development of telaprevir: an NS3-4A protease inhibitor for treating genotype 1 chronic hepatitis C virus
Ann D. Kwong et al.
NATURE BIOTECHNOLOGY (2011)
Assembly of infectious hepatitis C virus particles
Ralf Bartenschlager et al.
TRENDS IN MICROBIOLOGY (2011)
Preclinical Characterization of BI 201335, a C-Terminal Carboxylic Acid Inhibitor of the Hepatitis C Virus NS3-NS4A Protease
Peter W. White et al.
ANTIMICROBIAL AGENTS AND CHEMOTHERAPY (2010)
Resistance to Direct Antiviral Agents in Patients With Hepatitis C Virus Infection
Christoph Sarrazin et al.
GASTROENTEROLOGY (2010)
Prediction of Absolute Solvation Free Energies using Molecular Dynamics Free Energy Perturbation and the OPLS Force Field
Devleena Shivakumar et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
IDENTIFICATION AND PRECLINICAL PROFILE OF THE NOVEL HCV N53 PROTEASE INHIBITOR BMS-650032
F. McPhee
JOURNAL OF HEPATOLOGY (2010)
Drug resistance against HCV NS3/4A inhibitors is defined by the balance of substrate recognition versus inhibitor binding
Keith P. Romano et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2010)
Epigallocatechin-3-gallate (EGCG) reduces liver inflammation, oxidative stress and fibrosis in carbon tetrachloride (CCl4)-induced liver injury in mice
George L. Tipoe et al.
TOXICOLOGY (2010)
In Vitro Activity and Preclinical Profile of TMC435350, a Potent Hepatitis C Virus Protease Inhibitor
Tse-I Lin et al.
ANTIMICROBIAL AGENTS AND CHEMOTHERAPY (2009)
A generic method for assignment of reliability scores applied to solvent accessibility predictions
Bent Petersen et al.
BMC STRUCTURAL BIOLOGY (2009)
Preclinical Characteristics of the Hepatitis C Virus NS3/4A Protease Inhibitor ITMN-191 (R7227)
Scott D. Seiwert et al.
ANTIMICROBIAL AGENTS AND CHEMOTHERAPY (2008)
P-LINCS: A parallel linear constraint solver for molecular simulation
Berk Hess
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)
The structural basis for an essential subunit interaction in influenza virus RNA polymerase
Eiji Obayashi et al.
NATURE (2008)
Antiviral potentials of medicinal plants
Muhammad Mukhtar et al.
VIRUS RESEARCH (2008)
Molecular basis of telaprevir resistance due to V36 and T54 mutations in the NS3-4A protease of the hepatitis C virus
Christoph Welsch et al.
GENOME BIOLOGY (2008)
Relative replication capacity and selective advantage profiles of protease inhibitor-resistant hepatitis C virus (HCV) NS3 protease mutants in the HCV genotype 1b replicon system
Yupeng He et al.
ANTIMICROBIAL AGENTS AND CHEMOTHERAPY (2008)
Drug discovery beyond the 'rule-of-five'
Ming-Qiang Zhang et al.
CURRENT OPINION IN BIOTECHNOLOGY (2007)
Ultra-rapid cardiotoxicity of the hepatitis C virus protease inhibitor BILN 2061 in the urokinase-type plasminogen activator mouse
Thomas Vanwolleghem et al.
GASTROENTEROLOGY (2007)
Canonical sampling through velocity rescaling
Giovanni Bussi et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Extra precision glide: Docking and scoring incorporating a model of hydrophobic enclosure for protein-ligand complexes
Richard A. Friesner et al.
JOURNAL OF MEDICINAL CHEMISTRY (2006)
Discovery of small-molecule inhibitors of HCVNS3-4A protease as potential therapeutic agents against HCV infection
SH Chen et al.
CURRENT MEDICINAL CHEMISTRY (2005)
Global epidemiology of hepatitis C virus infection
CW Shepard et al.
LANCET INFECTIOUS DISEASES (2005)
PRODRG:: a tool for high-throughput crystallography of protein-ligand complexes
AW Schüttelkopf et al.
ACTA CRYSTALLOGRAPHICA SECTION D-STRUCTURAL BIOLOGY (2004)
Short-term antiviral efficacy of BILN 2061, a hepatitis C virus serine protease inhibitor, in hepatitis C genotype 1 patients
H Hinrichsen et al.
GASTROENTEROLOGY (2004)
An NS3 protease inhibitor with antiviral effects in humans infected with hepatitis C virus
D Lamarre et al.
NATURE (2003)
Two novel conserved motifs in the hepatitis C virus NS3 protein critical for helicase action
AMI Lam et al.
JOURNAL OF BIOLOGICAL CHEMISTRY (2003)
Electrostatics of nanosystems: Application to microtubules and the ribosome
NA Baker et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2001)