Abstract: Molecular dynamics simulations are performed to investigate the dynamic properties of wild-type HIV-1
protease and its two multi-drug-resistant variants (Flap + (
L10I/
G48V/
I54V/
V82A) and Act (
V82T/
I84V)) as well as their binding with APV and DRV inhibitors.
Introduction: indicated that the small structure difference of APV and DRV inhibitors lead to apparently different binding affinities towards WT HIV-1
PR and its two multi-drug-resistant (MDR) variants, namely Flap+ (
L10I/
G48V/
I54V/
V82A) and Act (
V82T/
I84V<