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

<div>Binding mode of Z1225120358 to the FXIIa. (a) Overall structure of FXIIa-Z1225120358 complex. Protein structure was shown in cartoon and ligand in sticks. Showing the binding site residue surface around the ligand. Displaying the H-bond donor (purple) and acceptor (green) area. (b) Interactions between Z1225120358 (sticks) and FXIIa residues (sticks). (c) 2D diagram of FXIIa interactions to compound Z1225120358.</div>

Computational and Mathematical Methods in Medicine

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Figure 1

Figure 1: High-Throughput Docking and Molecular Dynamics Simulations towards the Identification of Potential Inhibitors against Human Coagulation Factor XIIa 

Figure 1 | High-Throughput Docking and Molecular Dynamics Simulations towards the Identification of Potential Inhibitors against Human Coagulation Factor XIIa 