Application of Molecular Modeling to Urokinase Inhibitors Development

Table 8

Structures, docking, and postprocessing score results, MOPAC enthalpies and experimental uPA inhibition activity (IC₅₀) of synthesized compounds. N.b.: non binder.

Number	ID	Structure	SOL score, kcal/mol	DISCORE score, kcal/mol	MOPAC score, kcal/mol	Experiment, 𝜇M
1	U002R		−4.73	−3.32	−47.12	n.b.
2	U001R		−4.62	−4.39	−48.29	n.b.
3	U007R		−4.86	−4.71	−44.56	n.b.
4	U003P		−4.59	−3.99	−49.51	n.b.
5	U005r		−5.04	−4.76	−59.86	500
6	U006R		−4.73	−4.74	−13.55	n.b.
7	U009T		−7.14	−7.22	−44.09	n.b.
8	U012T		−6.91	−5.24	−56.68	n.b.
9	U013T		−7.62	−5.08	−37.91	n.b.
10	U014R		−4.15	−4.25	−54.76	200
11	U014aR		−4.57	−4.14	−49.69	n.b.
12	U015R		−4.13	−4.64	−64.69	n.b.
13	U017R		−4.15	−4.45	−60.80	200
14	U019R		−4.21	−4.08	−53.54	500
15	U020R		−4.02	−3.21	−49.54	500
16	U021R		−4.74	−5.50	−61.59	500
17	U024R		−5.10	−5.51	−59.94	33
18	U026R		−5.56	−5.85	−61.61	4–20