Combining Molecular Docking and Molecular Dynamics to Predict the Binding Modes of Flavonoid Derivatives with the Neuraminidase of the 2009 H1N1 Influenza A Virus

Characterization of avian influenza viruses isolated from domestic ducks in Vietnam in 2009 and 2010

(2011) Naoki Nomura et al.   ARCHIVES OF VIROLOGY

Neuraminidase inhibitor R-125489 – A promising drug for treating influenza virus: Steered molecular dynamics approach

(2011) Binh Khanh Mai et al.   BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS

Structural basis for ligand recognition in a mushroom lectin: solvent structure as specificity predictor

(2011) Diego F. Gauto et al.   CARBOHYDRATE RESEARCH

Aromatic–Aromatic Interactions in Proteins: Beyond the Dimer

(2011) Esteban Lanzarotti et al.   Journal of Chemical Information and Modeling

NNScore 2.0: A Neural-Network Receptor–Ligand Scoring Function

(2011) Jacob D. Durrant et al.   Journal of Chemical Information and Modeling

Parenteral Peramivir Treatment for Oseltamivir-Resistant 2009 Pandemic Influenza A H1N1 Viruses

(2011) Y. Abed et al.   JOURNAL OF INFECTIOUS DISEASES

Molecular dynamics directed CoMFA studies on carbocyclic neuraminidase inhibitors

(2011) Swapnil Chavan et al.   MOLECULAR DIVERSITY

Influenza neuraminidase: A druggable target for natural products

(2011) Ulrike Grienke et al.   NATURAL PRODUCT REPORTS

Mechanism of 150-cavity formation in influenza neuraminidase

(2011) Rommie E. Amaro et al.   Nature Communications

Structural and Functional Analysis of Laninamivir and its Octanoate Prodrug Reveals Group Specific Mechanisms for Influenza NA Inhibition

(2011) Christopher J. Vavricka et al.   PLoS Pathogens

Multidrug Resistant 2009 A/H1N1 Influenza Clinical Isolate with a Neuraminidase I223R Mutation Retains Its Virulence and Transmissibility in Ferrets

(2011) Erhard van der Vries et al.   PLoS Pathogens

QSAR study of flavonoids and biflavonoids as influenza H1N1 virus neuraminidase inhibitors

(2010) Andrew G. Mercader et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Inhibitory effect of quercetin on matrix metalloproteinase 9 activity Molecular mechanism and structure–activity relationship of the flavonoid–enzyme interaction

(2010) Alejandra C. Saragusti et al.   EUROPEAN JOURNAL OF PHARMACOLOGY

Prediction of zanamivir efficiency over the possible 2009 Influenza A (H1N1) mutants by multiple molecular dynamics simulations and free energy calculations

(2010) Dabo Pan et al.   JOURNAL OF MOLECULAR MODELING

In SilicoIdentification of the Potential Drug Resistance Sites over 2009 Influenza A (H1N1) Virus Neuraminidase

(2010) Huanxiang Liu et al.   MOLECULAR PHARMACEUTICS

The 2009 pandemic H1N1 neuraminidase N1 lacks the 150-cavity in its active site

(2010) Qing Li et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

The R.E.D. tools: advances in RESP and ESP charge derivation and force field library building

(2010) François-Yves Dupradeau et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Homology modeling, docking, and molecular dynamics reveal HR1039 as a potent inhibitor of 2009 A(H1N1) influenza neuraminidase

(2009) Yeng-Tseng Wang et al.   BIOPHYSICAL CHEMISTRY

Synthesis and Evaluation of Influenza Virus Sialidase Inhibitory Activity of Hinokiflavone-Sialic Acid Conjugates

(2009) Kunio Takahashi et al.   HETEROCYCLES

Carbohydrate-Binding Proteins: Dissecting Ligand Structures through Solvent Environment Occupancy

(2009) Diego F. Gauto et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Energetics of Displacing Water Molecules from Protein Binding Sites: Consequences for Ligand Optimization

(2009) Julien Michel et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Aromatic–aromatic interactions in the formation of the MDM2–p53 complex

(2008) L. Michel Espinoza-Fonseca et al.   BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS

Structure–activity relationship of flavonoids as influenza virus neuraminidase inhibitors and their in vitro anti-viral activities

(2008) Ai-Lin Liu et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Predicting Binding Modes from Free Energy Calculations

(2008) Martin Nervall et al.   JOURNAL OF MEDICINAL CHEMISTRY

Role of the Active-Site Solvent in the Thermodynamics of Factor Xa Ligand Binding

(2008) Robert Abel et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Structural Characterization of the 1918 Influenza Virus H1N1 Neuraminidase

(2008) X. Xu et al.   JOURNAL OF VIROLOGY