Zwitterionic structures: from physicochemical properties toward computer-aided drug designs

Novel binding patterns between ganoderic acids and neuraminidase: Insights from docking, molecular dynamics and MM/PBSA studies

(2016) Zhiwei Yang et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Improving on Nature: Making a Cyclic Heptapeptide Orally Bioavailable

(2014) Daniel S. Nielsen et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Mutation effects of neuraminidases and their docking with ligands: a molecular dynamics and free energy calculation study

(2013) Zhiwei Yang et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

SUSCEPTIBILITY OF COMMERCIAL NEURAMINIDASE INHIBITORS AGAINST 2013 A/H7N9 INFLUENZA VIRUS: A DOCKING AND MOLECULAR DYNAMICS STUDY

(2013) ZHIWEI YANG et al.   JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY

Computational investigation of interaction mechanisms between juglone and influenza virus surface glycoproteins

(2013) Zhiwei Yang et al.   MOLECULAR SIMULATION

Long Time Scale GPU Dynamics Reveal the Mechanism of Drug Resistance of the Dual Mutant I223R/H275Y Neuraminidase from H1N1-2009 Influenza Virus

(2012) Christopher J. Woods et al.   BIOCHEMISTRY

Zwitterions Can Be Predominant in Membrane Penetration of Drugs: Experimental Proof

(2012) Károly Mazák et al.   JOURNAL OF MEDICINAL CHEMISTRY

Lipophilicity of zwitterions and related species: A new insight

(2011) Károly Mazák et al.   EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES

Lipophilicity of morphine microspecies and their contribution to the lipophilicity profile

(2011) Károly Mazák et al.   EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES

Understanding the chiral recognitions between neuraminidases and inhibitors: Studies with DFT, docking, and MD methods

(2011) Zhiwei Yang et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Zwitteration As an Alternative to PEGylation

(2011) Zaki G. Estephan et al.   LANGMUIR

Computer-Based De Novo Designs of Tripeptides as Novel Neuraminidase Inhibitors

(2010) Zhiwei Yang et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Responding to pandemic (H1N1) 2009 influenza: the role of oseltamivir

(2010) D. Reddy   JOURNAL OF ANTIMICROBIAL CHEMOTHERAPY

Correlation Analyses on Binding Affinity of Sialic Acid Analogues with Influenza Virus Neuraminidase-1 Using ab Initio MO Calculations on Their Complex Structures

(2010) Seiji Hitaoka et al.   Journal of Chemical Information and Modeling

Proton Transport Properties in Zwitterion Blends with Brønsted Acids

(2010) Masahiro Yoshizawa-Fujita et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Synergistic effects in the designs of neuraminidase ligands: Analysis from docking and molecular dynamics studies

(2010) Zhiwei Yang et al.   JOURNAL OF THEORETICAL BIOLOGY

Structures of influenza A proteins and insights into antiviral drug targets

(2010) Kalyan Das et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

Novel sialic acid derivatives lock open the 150-loop of an influenza A virus group-1 sialidase

(2010) Santosh Rudrawar et al.   Nature Communications

Conformation of the Phosphated-Alanine Zwitterion in Bacterial Teichoic Acid from Nuclear Magnetic Resonance Spectroscopy

(2009) Ravindranath Garimella et al.   BIOCHEMISTRY

Neuraminidase inhibitory activities of flavonols isolated from Rhodiola rosea roots and their in vitro anti-influenza viral activities

(2009) Hyung Jae Jeong et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Structural characteristics of flavanones and flavones from Cudrania tricuspidata for neuraminidase inhibition

(2009) Young Bae Ryu et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Toward the Design of Mutation-Resistant Enzyme Inhibitors: Further Evaluation of the Substrate Envelope Hypothesis

(2009) Visvaldas Kairys et al.   Chemical Biology & Drug Design

Antithyroid Drugs and their Analogues Protect Against Peroxynitrite-Mediated Protein Tyrosine Nitration-A Mechanistic Study

(2009) Krishna P. Bhabak et al.   CHEMISTRY-A EUROPEAN JOURNAL

Antibiotics in the aquatic environment – A review – Part II

(2009) Klaus Kümmerer   CHEMOSPHERE

Antibiotics in the aquatic environment – A review – Part I

(2009) Klaus Kümmerer   CHEMOSPHERE

Chiral 3-(4,5-dihydrooxazol-2-yl)phenyl alkylcarbamates as novel FAAH inhibitors: Insight into FAAH enantioselectivity by molecular docking and interaction fields

(2009) Mikko J. Myllymäki et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

A Proline-Based Neuraminidase Inhibitor: DFT Studies on the Zwitterion Conformation, Stability and Formation

(2009) Zhi-Wei Yang et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

The conformational analysis and proton transfer of neuraminidase inhibitors: a theoretical study

(2009) Zhiwei Yang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Prediction of palmitoylation sites using the composition of k-spaced amino acid pairs

(2009) X.-B. Wang et al.   PROTEIN ENGINEERING DESIGN & SELECTION

Structural basis for oseltamivir resistance of influenza viruses

(2009) P.J. Collins et al.   VACCINE

Potent and orally bioavailable zwitterion GnRH antagonists with low CYP3A4 inhibitory activity

(2008) Chen Chen et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

On the structure-based design of novel inhibitors of H5N1 influenza A virus neuraminidase (NA)

(2008) Petar M. Mitrasinovic   BIOPHYSICAL CHEMISTRY

Novel Druggable Hot Spots in Avian Influenza Neuraminidase H5N1 Revealed by Computational Solvent Mapping of a Reduced and Representative Receptor Ensemble

(2008) Melissa R. Landon et al.   Chemical Biology & Drug Design

Physicochemical, Pharmacological and Pharmacokinetic Properties of the Zwitterionic Antihistamines Cetirizine and Levocetirizine

(2008) Chen Chen   CURRENT MEDICINAL CHEMISTRY

Binding Interaction Analysis of the Active Site and Its Inhibitors for Neuraminidase (N1 Subtype) of Human Influenza Virus by the Integration of Molecular Docking, FMO Calculation and 3D-QSAR CoMFA Modeling

(2008) Qingye Zhang et al.   Journal of Chemical Information and Modeling

Computational Validation of the Importance of Absolute Stereochemistry in Virtual Screening

(2008) Wesley H. Brooks et al.   Journal of Chemical Information and Modeling

Origins of Resistance Conferred by the R292K Neuraminidase Mutation via Molecular Dynamics and Free Energy Calculations

(2008) Ricky Chachra et al.   Journal of Chemical Theory and Computation

Ensemble-Based Virtual Screening Reveals Potential Novel Antiviral Compounds for Avian Influenza Neuraminidase

(2008) Lily S. Cheng et al.   JOURNAL OF MEDICINAL CHEMISTRY

Crystal structures of oseltamivir-resistant influenza virus neuraminidase mutants

(2008) Patrick J. Collins et al.   NATURE

Stereospecific High-affinity TRPV1 Antagonists: ChiralN-(2-Benzyl-3-pivaloyloxypropyl) 2-[4-(methylsulfonylamino)phenyl]propionamide Analogues

(2007) HyungChul Ryu et al.   JOURNAL OF MEDICINAL CHEMISTRY