Research Article
An In Silico Approach towards the Prediction of Druglikeness Properties of Inhibitors of Plasminogen Activator Inhibitor1
Table 3
Binding energy of 2-acetylamino-2-deoxy-A-D-glucopyranose with PAI1.
| | Bond | Energy | Residues involved |
| | Hydrogen | −2.5 (kcal/mol) | 2.64532 Å (length) | Glu 1387 | | Hydrogen | −2.5 (kcal/mol) | 2.99992 Å (length) | Val 1388 | | Hydrogen | −2.5 (kcal/mol) | 2.69638 Å (length) | Pro 947 | | Hydrogen | −0.835562 (kcal/mol) | 3.43289 Å (length) | Ser 1131 | | Hydrogen | −2.5 (kcal/mol) | 2.72334 Å (length) | Ser 1131 |
| | Hydrogen (nondirectional) | −13.551 (kcal/mol) | — |
| | Steric |
−71.96 (kcal/mol) (by PLP)
−24.70 (kcal/mol) (by LJ16-6) | Asp 948, Gly 949, Thr 945, Thr 946, Thr 951, Ala 1130, Asn 1135, Asp 1389, Lys 1392, Pro 1393, Thr 1386, Val 1127, Val 1136 |
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