Insights into a mutation-assisted lateral drug escape mechanism from the HIV-1 protease active site.

Abstract excerpt

We provide insight into the first stages of a kinetic mechanism of lateral drug expulsion from the active site of HIV-1 protease, by conducting all atom molecular dynamics simulations with explicit solvent over a time scale of 24 ns for saquinavir bound to the wildtype, G48V, L90M and G48V/L90M mutant proteases. We find a consistent escape mechanism associated with the G48V mutation. First, increased hydrophilic...

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• Binding Sites
• Crystallography, X-Ray
• Drug Resistance, Viral
• HIV-1
• HIV Protease