Simulated Docking of Darunavir with the HIV-1 L76V Mutant Protease Active Site

摘要

Darunavir is a second-generation HIV-1 protease inhibitor. Here I provide a computational docking analysis of Darunavir with the active site of the HIV-1 mutant L76V protease. The relatively low binding energy and high inhibition constant of Darunavir with the mutant protease suggests that Darunavir would not be as effective against this mutant as it would against other HIV-1 proteases. These results are consistent with clinical observations and demonstrate the utility of computational docking assessments of HIV-1 protease inhibitors.