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Sponsored Design Multi-Agent AI Systems Using MCP and A2A: Engineer your own Pyt Design Multi-Agent AI Systems Using MCP and A2A: Engineer your own Pyt

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Laura Demuru

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Open access Sep 2026

A combination of MD-derived pharmacophores and structure-based strategy identifies dual allosteric inhibitors of NS2B-NS3 proteases in Zika and West Nile viruses.

Starting from the crystal structure of a Zika virus (ZIKV) NS2B-NS3 protease with bound allosteric inhibitor, we generated dynamic pharmacophore models derived from representative molecular dynamics (MD) conformations to capture key interaction patterns. These models guided a pharmacophore-based virtual screening of co...

Antonio Lupia, Salvatore Nieddu, Laura Demuru et al. · 0 citations

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