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Structural Information and Computational Methods Used in Design of Neuraminidase Inhibitors

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It will take only a few years, even with constant surveillance, before the avian influenza subtype H5N1 virus has spread around the world. The main agents that can use to fight the coming outbreak, while vaccines are not yet available and only useful in prevention, are anti-neuraminidase drugs. Only two approved drugs are available and supplies are inadequate for everyone. Even worse is the likelihood that drug resistance strains will be found, hence there is an urgent need for new antineuraminidase compounds. Current development of neuraminidase inhibitors is due to structure-based designed. This article presents the basic concepts underlying the design of new drugs, and a number of drugs that are currently undergoing testing. Also, various computational techniques that can be applied to enhance the drug activity and extract basic knowledge, whichis necessary for us to prepare for the pandemic, are also discussed.

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Keywords: H5N1; MD simulations; Neuraminidase inhibitors; QSAR; molecular docking; quantum chemical calculations; virtual screening

Document Type: Research Article

Publication date: June 1, 2007

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  • Current Computer-Aided Drug Design aims to publish all the latest developments in drug design based on computational techniques. The field of computer-aided drug design has had extensive impact in the area of drug design. Current Computer-Aided Drug Design is an essential journal for all medicinal chemists who wish to be kept informed and up-to-date with all the latest and important developments in computer-aided methodologies and their applications in drug discovery. Each issue contains a series of timely, in-depth reviews written by leaders in the field, covering a range of computational techniques for drug design, screening, ADME studies, etc., providing excellent rationales for drug development.
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