Abstract: As for the other previous studies, the present results also show that the single mutant
I50V decreases the binding affinity of
I50V-HIV-
pr to TMC, resulting in a drug resistance; whereas the double mutant
I50L/
A71V increases the binding affinity, and as a result of the stronger binding, the
I50L/
A71V may be well adapted by the TMC114.
Abstract: Besides the direct effects from the residues Leu50 and Leu50', the residue Gly49' increases the binding affinity of
I50L/
A71V-HIV-
pr to the inhibitor by -0.74 kcal/mol, to which the electrostatic interaction of Leu50's backbone contributes by -1.23 kcal/mol.