Research Article
An In Silico Approach towards the Prediction of Druglikeness Properties of Inhibitors of Plasminogen Activator Inhibitor1
Table 7
Binding energy of ribose with PAI1.
| | Bond | Energy | Residues involved |
| | Hydrogen | −1.02 (kcal/mol) | 3.39 Å (length) | Val 1127 | | Hydrogen | −2.30 (kcal/mol) | 2.57 Å (length) | Ser 1131 | | Hydrogen | −2.49 (kcal/mol) | 2.59 Å (length) | Ser 1131 |
| | Hydrogen (nondirectional) | −5.82 (kcal/mol) | — |
| | Steric |
−46.01 (kcal/mol) (by PLP)
−17.31 (kcal/mol) (by LJ16-6) | Asp 948, Gly 949, Pro 947, Thr 945, Thr 946, Tyr 951, Ala 1130, Asp 1389, Glu 1387, Thr 1386, Val 1136, Val 1388 |
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