Figure 8
From: FMO-guided design of darunavir analogs as HIV-1 protease inhibitors
The vital interactions of DRV and potent analogs in complex with HIV-1 PR shown in the 2D pharmacophore models, which is analyzed from the last 20 ns-MD simulations. The green arrow, red arrow, yellow circle, and purple circle represent the pharmacophore features of hydrogen bond donor (HBD) and acceptor (HBA), hydrophobic interaction properties, and aromatic ring, respectively.
