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

<div>Binding mode of Z432246974 to the FXIIa. (a) Overall structure of FXIIa-Z432246974 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) Interactions of Z432246974 (sticks) to the FXIIa residues (sticks). (c) 2D diagram of FXIIa interactions to compound Z432246974.</div>

Computational and Mathematical Methods in Medicine

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Figure 2

Figure 2: High-Throughput Docking and Molecular Dynamics Simulations towards the Identification of Potential Inhibitors against Human Coagulation Factor XIIa 

Figure 2 | High-Throughput Docking and Molecular Dynamics Simulations towards the Identification of Potential Inhibitors against Human Coagulation Factor XIIa 