Comparative binding energy (COMBINE) analysis of influenza neuraminidase-inhibitor complexes

Journal of Medicinal Chemistry

Volumn 44, Issue 6, 2001, Pages 961-971

  Wang, T ^a   Wade, R C ^a  

^a EUROPEAN MOLECULAR BIOLOGY LABORATORY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

AMINO ACID DERIVATIVE; ANTIVIRUS AGENT; ARGININE; PERAMIVIR; SIALIC ACID DERIVATIVE; SIALIDASE INHIBITOR; VIRUS SIALIDASE;

ARTICLE; ENZYME ACTIVE SITE; ENZYME INHIBITOR COMPLEX; INFLUENZA VIRUS; INFLUENZA VIRUS A; INFLUENZA VIRUS B; MOLECULAR MODEL; NONHUMAN; QUANTITATIVE STRUCTURE ACTIVITY RELATION;

ALGORITHMS; ANTIVIRAL AGENTS; BENZOIC ACIDS; ENZYME INHIBITORS; LIGANDS; MODELS, MOLECULAR; MOLECULAR CONFORMATION; MUTATION; NEURAMINIDASE; ORTHOMYXOVIRIDAE; PROTEIN BINDING; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; SIALIC ACIDS; THERMODYNAMICS;

EID: 0035866695     PISSN: 00222623     EISSN: None     Source Type: Journal    
DOI: 10.1021/jm001070j     Document Type: Article

References (50)

1. Influenza virus M2 protein has ion channel activity
2. Structure of the catalytic and antigenic sites in influenza virus neuraminidase
3. Structure of the haemagglutinin membrane glycoprotein of influenza virus at 3 Å resolution
4. New approaches to influenza chemotherapy: Neuraminidase inhibitors
5. Neuraminidase inhibitors as anti-influenza virus agents
6. Influenza virus neuraminidase inhibitors
7. Influenza virus neuraminidase: Structure, antibodies, and inhibitors
8. Inhibition of neuraminidase activity by derivatives of 2-deoxy-2,3-dehydro-N-acetylneuraminic acid
9. Rational design of potent sialidase-based inhibitors of influenza virus replication
10. Structure-activity relationship studies of novel carbocyclic influenza neuraminidase inhibitors
11. Dihydropyrancarboxamides related to zanamivir: A new series of inhibitors of influenza virus sialidases. 2. Crystallographic and molecular modelling study of complexes of 4-amino-4H-pyran-6-carboxamides and sialidase from influenza virus types A and B
12. A sialic acid-derived phosphonate analogue inhibits different strains of influenza virus neuraminidase with different efficencies
13. Potent inhibition of influenza sialidase by a benzoic acid containing a 2-pyrrolidinone substituent
14. Structure-based inhibitors of influenza virus sialidase. A benzoic acid with novel interaction
15. Design and synthesis of benzoic acid derivatives as inflluenza neuraminidase inhibitors using structure-based drug design
16. Guanidinobenzoic acid inhibitors of influenza virus neuraminidase
17. Design of benzoic acid inhibitors of influenza neuraminidase containing a cyclic substitution for the N-acetyl grouping
18. BCX-1812-(RWJ-270201): Discovery of a novel, highly potent, orally active, and selective influenza neuraminidase inhibitor through structure-based drug design
19. 'Flu' and structure-based drug design
20. A study of the active site of influenza virus sialidase: An approach to the rational design of novel anti-influenza drugs
21. A computational procedure for determining energetically favorable binding sites on biologically important macromolecules
22. A structural and energetics analysis of the binding of a series of N-acetylneuraminic-acid-based inhibitors to influenza virus sialidase
23. A strategy for theoretical binding constant, Ki, calculations for neuraminidase aromatic inhibitors designed on the basis of the active site structure of influenza virus neuraminidase
24. Binding constants of neuraminidase inhibitors: An investigation of the linear interaction energy method
25. New method for predicting binding affinity in computer-aided drug design
26. A general and fast scoring function for protein-ligand interactions: A simplified potential approach
27. The effect of small changes in protein structure on predicted binding modes of known inhibitors of influenza virus neuraminidase: PMF-scoring in DOCK4
28. Prediction of drug binding affinities by comparative binding energy analysis
29. Reliability of comparative molecular field analysis models: Effects of data scaling and variable selection using a set of human synovial fluid phospholipase A2 inhibitors
30. Comparative binding energy analysis of HIV-1 protease inhibitors: Incorporation of solvent effects and validation as a powerful tool in receptor-based drug design
31. Comparative Binding Energy (COMBINE) Analysis on a series of glycogen phosphorylase inhibitors. Comparison with GRID/GOLPE models
32. 3D-QSAR methods on the basis of ligand receptor complexes. Application of COMBINE and GRID/ GOLPE methodologies to a series of CYP1A2 ligands
33. Nuclear receptor-DNA binding specificity: A COMBINE and Free-Wilson QSAR analysis
34. Mutations in a conserved residue in the influenza virus neuraminidase active site decrease sensitivity to Neu5Ac2en-derived inhibitors
35. 50 of an enzymatic reaction
36. WHATIF: A molecular modelling and drug design program
37. Positioning hydrogen atoms by optimizing hydrogen bond networks in protein structures
38. Influenza virus M2 protein has ion channel activity
39. A second generation force field for the simulation of proteins, nucleic acids and organic molecules
40. CHARMM: A program for macromolecular energy minimization and dynamics calculations
41. Generating Optimal Linear PLS Estimations (GOLPE): An advanced chemometric tool for handling 3DQSAR problems
42. Generation and characterization of an influenza virus neuraminidase variant with decreased sensitivity to the neuraminidase-specific inhibitor 4-guanidino-Neu5ac2en
43. Sialic acid: A calcium-binding carbohydrate
44. Phosphonic-acid analogues of the N-acetyl-2-deoxyneuraminic acids: Synthesis and inhibition of vibrio cholerae sialidase
45. Drug design against a shifting target: A structural basis for resistance to inhibitors in a variant of influenza virus neuramnidase
46. Site-directed mutagenesis of catalytic residues of influenza virus neuraminidase as an aid to drug design