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Potential drug-like inhibitors of Group 1 influenza neuraminidase identified through computer-aided drug design.

ABSTRACT: Pandemic (H1N1) influenza poses an imminent threat. Nations have stockpiled inhibitors of the influenza protein neuraminidase in hopes of protecting their citizens, but drug-resistant strains have already emerged, and novel therapeutics are urgently needed. In the current work, the computer program AutoGrow is used to generate novel predicted neuraminidase inhibitors. Given the great flexibility of the neuraminidase active site, protein dynamics are also incorporated into the computer-aided drug-design process. Several potential inhibitors are identified that are predicted to bind to neuraminidase better than currently approved drugs.

SUBMITTER: Durrant JD

PROVIDER: S-EPMC2896249 | biostudies-literature | 2010 Apr

REPOSITORIES: biostudies-literature

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Potential drug-like inhibitors of Group 1 influenza neuraminidase identified through computer-aided drug design.

Durrant Jacob D JD McCammon J Andrew JA

Computational biology and chemistry 20100403 2

Pandemic (H1N1) influenza poses an imminent threat. Nations have stockpiled inhibitors of the influenza protein neuraminidase in hopes of protecting their citizens, but drug-resistant strains have already emerged, and novel therapeutics are urgently needed. In the current work, the computer program AutoGrow is used to generate novel predicted neuraminidase inhibitors. Given the great flexibility of the neuraminidase active site, protein dynamics are also incorporated into the computer-aided drug ...[more]

PMID: 20427241

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