Dual acting HIV inhibitors: integrated rational in silico design strategy

In silico pharmacophore and structure-based drug design guided by binding mode analysis and molecular dynamics simulations is an effective approach for identifying novel potent and selective inhibitors. Herein, we demonstrated a unique strategy for developing dual acting inhibitors against HIV-1 protease and reverse transcriptase via an integrated computational protocol that relies on loop docking'' and molecular dynamics simulations, the designed targets exhibited binding affinities comparable to, and in some cases better than, known active reference drugs.