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. 2020 Sep 18;8:e9965. doi: 10.7717/peerj.9965

Figure 1. Pharmacophore of PLpro binding pocket and the binding poses of the best energy docked molecules.

Figure 1

The model of pharmacophore (A) contains 10 functional centers: two donors, two donor/acceptor centers, one hydrophobic center, and five hydrophobic and aromatic centers. Binding poses of the drugs with the best scores. (B) Dihydroergocryptine, docking free energy (DFE) = −8.0 kcal/mol. (C) Enasidenib, (DFE) = −8.1 kcal/mol. (D) Irinotecan, (DFE) = −8.5 kcal/mol. (E) Levomefolic acid, (DFE) = −8.4 kcal/mol. (F) Nilotinib, (DFE) = −9.3 kcal/mol. (G) Siponimod, (DFE) = −8.0 kcal/mol. (H) Sorafenib, (DFE) = −8.0 kcal/mol.