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A strategy for theoretical binding constant, K ~i~, calculations for neuraminidase aromatic inhibitors designed on the basis of the active site structure of influenza virus neuraminidase by Marek J. Jedrzejas; Sangeeta Singh; Wayne J. Brouillette; Gillian M. Air; Ming Luo is a Biochemistry, Genetics and Molecular Biology article available to read on EtoBox.

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## Abstract Neuraminidase (NA) is one of the two major surface antigens of influenza virus. It plays an indispensable role in the release and spread of progeny virus particles during infection. NA inhibitors reduce virus infection in animals. To improve the clinical efficacy of NA inhibitors, we have begun the design of non‐carbohydrate inhibitors based on the active site structure of NA. The approach is an iterative process of ligand modeling and electrostatic calculations followed by chemical synthesis of compounds, biological testing, and NA‐inhibitor complex structure determination by X‐ray crystallography. A strategy has been developed to calculate __K__~i~ for newly designed inhibitors. The calculations using the DelPhi program were performed for carbohydrate inhibitors and three preliminary benzoic acid inhibitors of neuraminidase (BANA) that have been synthesized and shown to bind to the active site of NA in the crystal structure. The calculated __K__~i~s of these inhibitors have an enlightening agreement with their in vitro biological activities. This demonstrates that the calculations produce informative results on the affinity of modeled inhibitors. GRID maps were also c

Who reads A strategy for theoretical binding constant, K ~i~, calculations for neuraminidase aromatic inhibitors designed on the basis of the active site structure of influenza virus neuraminidase?

Author

Marek J. Jedrzejas; Sangeeta Singh; Wayne J. Brouillette; Gillian M. Air; Ming Luo

Publisher

John Wiley and Sons; Wiley (John Wiley & Sons); Wiley-Liss Inc; Wiley (ISSN 0887-3585)

Published

1995

Language

EN

Field

Biochemistry, Genetics and Molecular Biology (Life Sciences)