| abstract |
The invention discloses a rapid and efficient JAK2 kinase inhibitor virtual screening method, which comprises the following steps: 1) downloading an amino acid sequence of agricultural fungus JAK2 kinase, then obtaining homologous Protein of agricultural fungus JAK2 kinase from Protein data bank, constructing a three-dimensional structure of agricultural fungus JAK2 kinase through a homologous model, and finally determining a molecular docking active pocket according to an inhibitor in the Protein data bank crystal structure; 2) according to the set active pocket, utilizing a molecule docking program to dock and score molecules in the small molecule compound library; 3) and sorting according to docking scoring results, and preliminarily screening the lead compound well combined with JAK2 kinase of agricultural fungi. The active ingredient obtained by screening by the method is a JAK2 kinase inhibitor with bactericidal activity, and can be used for preventing and treating agricultural pathogenic bacteria. |