Figure 5 | Scientific Reports

Figure 5

From: Computational screening of medicinal plant phytochemicals to discover potent pan-serotype inhibitors against dengue virus

Figure 5The alternative text for this image may have been generated using AI.

(A) Docked Canthin-6-one 9-O-beta-glucopyranoside in complex with NS3/NS2 protease (PDB ID: 2FOM); showing hydrogen bonds to side chains of HIS51, ASP75, SER135 and ASN152, and to the bank-bone of GLY151 and GLY153. (B) Docked Kushenol W in complex with NS3/NS2 protease (PDB ID: 2FOM); showing hydrogen bonds to side chains of SER135 and GLY153 and to the back-bone of GLY151. An arene interaction with HIS51 is also shown. (C) Docked Kushenol K in complex with NS3/NS2 protease (PDB ID: 2FOM); showing hydrogen bonds to the back-bone of PRO132, and to side chains of SER135 and TYR150. An arene interaction with HIS51 is also shown. LigX 2D interaction analysis shown at left and 3D interaction analysis shown at right side.

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