Quantitatives structure-activity relationship and modification of HIV protease inhibitors
Wei Dongqing · Journal of Atomic and Molecular Physics · 2007
HIV Protease is a key player in curing AIDS.A lot of protease inhibitors have been on the market.The α-hydroxy β-amino acids inhibitors containing AHPBA have high activity and significant selectivity.We select some descriptors to built a 2D-quantitatives structure-activity relationship model which yields RMSE=0.09823,R=0.97461,F=30.763,RCV=0.7071 and PRESS=0.588.So we believe that this model is capable of guiding us to design and modify the HIV protease inhibitors.Furthermore,according to thedestroyed key theory,-CO=NH-were superseded by Ψ,Ψ[CF2NH] and Ψ separately.In this way,we can get some effective inhibitors against AIDS.These assumption are supported by observing the atom electric charge distribution and molecule docking.The QSAR model is used to predict the activities after chemical modification of inhibitors.