Figure 5 | Scientific Reports

Figure 5

From: Identification of potential modulators for human GPD1 by docking-based virtual screening, molecular dynamics simulations, binding free energy calculations, and DeLA-drug analysis

Figure 5

Interaction mode diagram of five molecules. This figure illustrates the presumed binding modes of five selected molecules with the protein. The color scheme distinguishes the ligands (grey sticks) and the receptor (grey ribbon), while different types of interactions are represented by colored dotted lines: green for hydrogen bonds, pink for hydrophobic interactions, orange for Pi-Charge interactions, and red for unfavorable Donor-Donor interactions. (a,b) Presumed binding mode of ZINC000049780570 with protein. (c,d) Presumed binding mode of ZINC000058282139 with protein. (e,f) Presumed binding mode of ZINC000077257642 with protein. (g,h) Presumed binding mode of ZINC000225627518 with protein. (i,j) Presumed binding mode of ZINC000585101368 with protein. (k,l) Presumed binding mode of compound 4 with protein.

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