Research Article
An In Silico Approach towards the Prediction of Druglikeness Properties of Inhibitors of Plasminogen Activator Inhibitor1
Table 6
Binding energy of N-acetyl-D-glucosamine with PAI1.
| | Bond | Energy | Residues involved |
| | Hydrogen | −2.50 (kcal/mol) | 2.85 Å (length) | Val 1127 | | Hydrogen | −0.21 (kcal/mol) | 3.55 Å (length) | Ser 1131 | | Hydrogen | −2.50 (kcal/mol) | 3.02 Å (length) | Ser 1131 | | Hydrogen | −0.90 (kcal/mol) | 3.42 Å (length) | Tyr 951 | | Hydrogen | −2.50 (kcal/mol) | 2.84 Å (length) | Pro 947 |
| | Hydrogen (nondirectional) | −14.54 (kcal/mol) | — |
| | Steric |
−44.44 (kcal/mol) (by PLP)
13.40 (kcal/mol) (by LJ16-6) | Asp 948, Gly 949, His 950, Thr 945, Thr 946, Ala 1130, Asn 1135, Asp 1389, Gln 1126, Glu 1387, Lys 1392, Pro 1393, Thr 1386, Val 1136, Val 1388 |
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