Research Paper Volume 13, Issue 6 pp 8248—8275

Transcriptome profiling reveals target in primary myelofibrosis together with structural biology study on novel natural inhibitors regarding JAK2

(A) Chemical structure of novel compound ZINC000013513540 selected from virtual screening. (B) Schematic drawing of inter-molecular interaction of the computed binding modes of ZINC000013513540 with JAK2. (C) Visualization of interactions between ligands and JAK2 (ZINC000013513540-JAK2 complex). The surface of binding area as well as active binding sphere were added. Blue represented positive charge, red represented negative charge and active binding sphere was shown as red region. Inhibitor was shown in sticks, together with the structures around ligand-receptor junction were shown in thinner sticks. (D) Mutual interactions between ZINC000013513540 and JAK2 under non-solvent environment after molecular dynamics simulation. Ligand was displayed in sticks and structures around ligand-receptor junction were displayed in thinner sticks. (E) Hydrogen bond heatmap in the progression of molecular dynamics. (F) Different kinds of energy values of ZINC00001351354-JAK2 complex. (G) Average backbone RMSD of ZINC000013513540-JAK2 complex. RMSD, root-mean-squared-deviation.

Figure 7. (A) Chemical structure of novel compound ZINC000013513540 selected from virtual screening. (B) Schematic drawing of inter-molecular interaction of the computed binding modes of ZINC000013513540 with JAK2. (C) Visualization of interactions between ligands and JAK2 (ZINC000013513540-JAK2 complex). The surface of binding area as well as active binding sphere were added. Blue represented positive charge, red represented negative charge and active binding sphere was shown as red region. Inhibitor was shown in sticks, together with the structures around ligand-receptor junction were shown in thinner sticks. (D) Mutual interactions between ZINC000013513540 and JAK2 under non-solvent environment after molecular dynamics simulation. Ligand was displayed in sticks and structures around ligand-receptor junction were displayed in thinner sticks. (E) Hydrogen bond heatmap in the progression of molecular dynamics. (F) Different kinds of energy values of ZINC00001351354-JAK2 complex. (G) Average backbone RMSD of ZINC000013513540-JAK2 complex. RMSD, root-mean-squared-deviation.