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 id | MW | Binding energy (kcal/mol) | AlogP | H-bond donor | H-bond acceptor | Chemical structure |
| 1 | Z45287215 | 310.372 | -65.1947 | 3.4685 | 1 | 1 | | 2 | Z30974175 | 424.303 | -50.0193 | 3.6279 | 2 | 3 | | 3 | Z1225120358 | 317.296 | -39.8838 | 2.6222 | 1 | 4 | | 4 | Z53058673 | 330.387 | -39.6591 | 3.0745 | 1 | 2 | | 5 | Z53059201 | 341.414 | -38.4803 | 2.9696 | 1 | 2 | | 6 | Z432246974 | 387.45 | -36.396 | 2.8377 | 2 | 4 | | 7 | Z56867305 | 300.314 | -34.1774 | 3.2588 | 1 | 2 | | 8 | Z223449194 | 313.33 | -30.3052 | 3.3693 | 1 | 2 | | 9 | Z818810338 | 430.464 | -26.6265 | 3.736 | 1 | 4 | | 10 | Z146790068 | 353.397 | -25.4344 | 2.6916 | 0 | 3 | | 11 | Z53059185 | 341.414 | -23.701 | 3.1847 | 1 | 2 | | 12 | Z19630209 | 393.399 | -22.6212 | 1.5979 | 1 | 4 | | 13 | Z603981096 | 348.406 | -20.2983 | 3.8445 | 2 | 3 | | 14 | Z53058577 | 344.414 | -19.9549 | 3.3227 | 1 | 2 | | 15 | Z132701382 | 344.414 | -17.8038 | 3.5587 | 1 | 2 | | 16 | Z603981096 | 348.406 | -17.7091 | 3.8445 | 2 | 3 | | 17 | Z914249910 | 322.412 | -17.1128 | 2.6614 | 1 | 3 | | 18 | Z1392999050 | 360.361 | -15.7256 | 3.2774 | 1 | 4 | |
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