β-Keto esters from ketones and ethyl chloroformate: a rapid, general, efficient synthesis of pyrazolones and their antimicrobial, in silico and in vitro cytotoxicity studies

Organic and Medicinal Chemistry Letters

Table 3 Docking results of synthesized compounds in the binding site of nuclear factor kappa b

Compound number	Total energy	Z score	VDW
1	−74.15	−73.1	−73.15
2	−66.2304	−70.6	−56.7448
3	−78.2994	−90.8	−65.8385
4	−42.783	−45.93	−68.7026
5	−50.5602	−54.9	−50.366
6	−88.1508	−110.2	−70.312
7	−32.2859	−40.6	−55.3665
8	−49.5672	−50.8	−56.3479
9	−62.3895	−62.4	−50.3603
10	−74.4438	−72.3	−70.4519
11	−90.4298	−117.4	−80.5608
12	−83.3089	−90.4	−67.7796
13	−42.6816	−50.3	−60.7439
14	−91.9971	−119.9	−74.1695
15	−35.7564	−46.7	−68.4413
16	−72.932	−69.9	−60.4764
17	−60.4516	−60.2	−60.3893
18	−34.3128	−101.7	−53.5055
19	−41.0148	−50.9	−63.3827
20	−35.2375	−40.6	−87.3575
21	−79.2554	−85.2	−51.5586
22	−39.9575	−42.3	−67.6976
23	−32.1991	−42.3	−63.8354
24	−58.4277	−60.9	−67.0823
25	−58.424	−60.9	−53.7606
26	−30.0129	−44.6	−44.8782