High-Throughput Docking and Molecular Dynamics Simulations towards the Identification of Potential Inhibitors against Human Coagulation Factor XIIa

<div>Binding mode of Z45287215 to the FXIIa. (a) Overall structure of FXIIa-Z45287215 complex showing protein in cartoon model and ligand in stick. Showing the binding site residue surface around the ligand. Displaying the H-bond donor (purple) and acceptor (green) area. (b) Interaction of Z45287215 (stick) to the FXIIa residues (stick). (c) 2D diagram of FXIIa interaction to compound Z45287215.</div>

Computational and Mathematical Methods in Medicine

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Figure 4

Figure 4: High-Throughput Docking and Molecular Dynamics Simulations towards the Identification of Potential Inhibitors against Human Coagulation Factor XIIa 

Figure 4 | High-Throughput Docking and Molecular Dynamics Simulations towards the Identification of Potential Inhibitors against Human Coagulation Factor XIIa 