Table 6.
Results of docking studies of compounds 5, 8, and 15 (R-isomers) to the enzymes MurB Pseudomonas aeruginosa, P.a., (4JAY); Listeria monocytogenes, L.m., (3TX1); and Staphylococcus aureus, S.a., (1HSK).
| N. | Bacteria (Structure) |
Est. Binding Energy (kcal/mol) | I-H | Residues | Pi-Interactions |
|---|---|---|---|---|---|
| P.a. (4JAY) | −10.18 | 2 | Arg166, Ser239 | Ala131, Pro118, Leu228, Arg224 | |
| 5 | L.m. (3TX1) | −10.03 | 2 | Arg224 | Tyr169, Lys223, Arg224, Pro226, Glu228 |
| S.a. (1HSK) | −10.95 | 2 | Arg188, Arg242 | Arg188, Tyr187, Arg242, His271 | |
| P.a. (4JAY) | −9.02 | 2 | Arg224, Lys272 | Ala131, Arg166, Ser239, Tyr196, Glu335 | |
| 8 | L.m. (3TX1) | −8.77 | 2 | Gln211, Ser220 | Ile122, Ala136, Arg207, Arg224 |
| S.a. (1HSK) | −7.13 | 1 | Arg242 | Arg188, Tyr187, Arg242 | |
| P.a. (4JAY) | −9.11 | 2 | Gly164, Lys242 | Arg166, Leu245, Asp268, Arg270 | |
| 15 | L.m. (3TX1) | −8.23 | 2 | Arg170, Ser220 | Met132, Ala134, Arg170, Glu290 |
| S.a. (1HSK) | −10.14 | 3 | Ser238, Lys250, His271 | Ala155, Tyr155, Arg188, Phe247, Lys250, His271 |