Research Article

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

Table 1

Compounds selected as potential FXIIa inhibitors by HTS filter and Binding Free Energy Calculations.

No.Compound idMWBinding energy (kcal/mol)AlogPH-bond donorH-bond acceptorChemical structure

1Z45287215310.372-65.19473.468511
2Z30974175424.303-50.01933.627923
3Z1225120358317.296-39.88382.622214
4Z53058673330.387-39.65913.074512
5Z53059201341.414-38.48032.969612
6Z432246974387.45-36.3962.837724
7Z56867305300.314-34.17743.258812
8Z223449194313.33-30.30523.369312
9Z818810338430.464-26.62653.73614
10Z146790068353.397-25.43442.691603
11Z53059185341.414-23.7013.184712
12Z19630209393.399-22.62121.597914
13Z603981096348.406-20.29833.844523
14Z53058577344.414-19.95493.322712
15Z132701382344.414-17.80383.558712
16Z603981096348.406-17.70913.844523
17Z914249910322.412-17.11282.661413
18Z1392999050360.361-15.72563.277414