Table 4.

Molecular docking binding affinities on antibacterial targets.

Est. Binding Energy (kcal/mol)
Comp.	Gyrase 1KZN	Thymidylate Kinase 4QGG	E. coli MurB 2Q85	E. coli MurB	1-H E. coli MurB	Residues E. coli MurB
4a	−1.28	-	−6.25	−23.74	1	Arg158
4b	−6.22	−2.69	−9.84	−30.42	2	Ser228
4c	−4.36	-	−7.15	−26.71	2	Arg158, Arg213
4d	−4.19	-	−8.10	−28.22	2	Arg158, Arg213
4e	−5.10	−2.41	−8.17	−28.36	2	Ser228, Arg213
4f	−4.07	-	−7.11	−26.55	2	Arg158, Arg213
4g	−6.25	−3.14	−10.08	−31.16	2	Gly122, Ser228
4h	−7.09	−4.66	−11.25	−33.49	3	Arg158, Ser228, Asn232
4i	−5.28	-	−7.70	−27.11	2	Tyr189, Ser228
5a	−3.65	−3.27	−6.88	−24.79	2	Arg158, Tyr189
5b	−7.15	−4.19	−12.33	−36.27	3	Ser228, Ala226
5c	−5.13	−2.26	−8.25	−28.41	2	Ser228, Arg213
5d	−6.92	−3.27	−10.51	−31.44	2	Gly122, Ser228
5e	−6.20	-	−9.82	−30.71	2	Ser228, Ala226
5f	−4.32	-	−7.14	−26.58	2	Arg158, Arg213
5g	−7.00	−4.11	−11.28	−33.42	3	Arg158, Ser228, Asn232
5h	−5.87	−3.15	−8.75	−28.98	2	Gly122, Ser228
5i	-	-	−5.73	−20.75	-	-
5j	−2.55	-	−5.77	−20.86	1	Arg213
5k	−5.84	−3.11	−8.67	−28.33	2	Gly122, Ser228