Core chemotype diversification in the HIV-1 entry inhibitor class using field-based bioisosteric replacement.

Bioorganic & Medicinal Chemistry Letters(2016)

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Abstract
Demand remains for new inhibitors of HIV-1 replication and the inhibition of HIV-1 entry is an extremely attractive therapeutic approach. Using field-based bioisosteric replacements, we have further extended the chemotypes available for development in the HIV-1 entry inhibitor class. Moreover, using field-based disparity analysis of the compounds, 3D structure–activity relationships were derived that will be useful in the further development of these inhibitors towards clinical utility.
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Key words
Computer-aided drug design,HIV-1 envelope protein,Field-based,Bioisosteric replacement,Scaffold-hopping,SAR analysis,Structure–activity landscape,Antiviral
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