Research Article
An In Silico Approach towards the Prediction of Druglikeness Properties of Inhibitors of Plasminogen Activator Inhibitor1
Table 5
Binding energy of beta-D-mannose with PAI1.
| | Bond | Energy | Residues involved |
| | Hydrogen | −1.34 (kcal/mol) | 3.05 Å (length) | Glu 1387 | | Hydrogen | −0.23 (kcal/mol) | 3.51 Å (length) | Glu 1387 | | Hydrogen | −2.45 (kcal/mol) | 3.11 Å (length) | Val 1136 | | Hydrogen | −1.78 (kcal/mol) | 3.24 Å (length) | Thr 945 | | Hydrogen | −2.50 (kcal/mol) | 2.86 Å (length) | Tyr 951 |
| | Hydrogen (nondirectional) | −15.91 (kcal/mol) | — |
| | Steric |
−35.10 (kcal/mol) (by PLP)
−445.37 (kcal/mol) (by LJ16-6) | Asp 948, Gly 949, His 950, Thr 946, Ala 1130, Arg 1134, Asn 1135, Asp 1389, Gln 1126, Lys 1392, Pro 1393, Thr 1386, Val 1127, Val 1388 |
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