Application of s100a9 inhibitor in preparation of medicine for treating pancreatitis
A technology for S100A9 and pancreatitis, applied in the field of biomedicine, to improve cell viability and reduce cell damage
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[0022] 1. Experimental plan:
[0023] 1. Molecular docking: The 3D structures of S100A9 protein and VNN1 protein were downloaded from the RCSB protein database (PDB ID: 5I8N for S100A9, 4CYF for VNN1). Use the protein-protein docking function in ClusPro to simulate molecular docking and predict the binding affinity of the complex; use MOE v2018.01 to analyze the docking structure and interface residues, and finally generate molecular graphics by PyMOL, such as figure 1 shown.
[0024] 2. Virtual screening: The Dock module in MOE v2015.1001 is used for receptor-based virtual screening (SBVS). The S100A9 protein was defined as a receptor, and 100,000 compounds from Chemdiv were defined as a virtual screening library. The receptor binding site was selected near the residues interacting between S100A9 and VNN1, and the top 8 inhibitors were finally selected. The structural formulas of the 8 inhibitors are as follows figure 2 shown.
[0025] 3. Toxicity test: The toxicity of 8...
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