Structural Information and Computational Methods Used in Design of Neuraminidase Inhibitors
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.
Keywords: Neuraminidase inhibitors, H5N1, quantum chemical calculations, molecular docking, virtual screening, MD simulations, QSAR
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