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. Author manuscript; available in PMC: 2018 Apr 16.
Published in final edited form as: Pharm Res. 2017 Jun 14;34(9):1925–1933. doi: 10.1007/s11095-017-2203-6

Fig. 7.

Fig. 7

Molecular docking of Darunavir (DRV) and Ritonavir (RTV) with the human CYP3A4. (A) DRV (D) RTV interaction regions obtained through simulations. CYP3A4 binding sites and 3D model of DRV/RTV-CYP3A4 complex in absence (DRV (B), RTV (E)) and presence of ethanol (DRV(C), RTV (F)). All docking simulations were accomplished by GOLD suite 5.8. Residues within 20 Å of the ligand were defined as the binding pocket. Chemscore was used for scoring the ligand-CYP3A4 interactions. The first ten poses of scoring was catalogued as indicated regions in the figure.