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pneumoniae. In case of the molecular docking studies on the human DNA topoisomerase I, all the quinolone derivatives reveal docking scores greater than 50. Only five compounds, e.g., PQ11 (63.31), 6ClPQ11 (62.95), HPQ11 (62.77), 6MePQ11 (62.48), and 6MePQ13 (61.22), reveal better docking scores than that of co-crystallized TTC (59.15) (Figure 16). In case of the molecular docking studies on topoisomerase IV from Klebsiella pneumoniae, only three quinolone derivatives, e.g., 6MePQ4 (35.7), 6ClPQ12 (35.34), and 6MePQ12 (35.39), reveal docking scores less than that of levofloxacin (37.26). The compounds that show better docking scores than that of levofloxacin are HPQ11 (49.57), PQ11 (48.32), PQ4 (43.98), PQ12 (42.76), APQ13 (42.96), and 6ClPQ4 (41.12) (Figure 17). It was observed that the presence of the benzyl substituent in N-1 position of the 7(4-methyl-piperidinyl)-quinolones core leads to increased docking score against human DNA topoisomerase and topoisomerase IV from Klebsiella pneumoniae. The compounds PQ11, 6ClPQ11, HPQ11, and 6MePQ11 reveal better docking scores than that of the reference ligands, topotecan (TTC) and levofloxacin (LFX), docked on human DNA topoisomerase (PDB ID:1K4T) and topoisomerase

Docking scores of the investigated quinolone compounds targeting topoisomerase IV (PDB ID: 5EIX) from

Docking scores of the investigated quinolone compounds targeting human DNA topoisomerase I (PDB ID:

IV (PDB ID: 5EIX) from Klebsiella pneumoniae, respectively.

Figure 16.

Molecular Docking and Molecular Dynamics

Figure 17.

36

Klebsiella pneumoniae.

1K4T).

Lucia Pintilie\* and Amalia Stefaniu National Institute of Chemical-Pharmaceutical Research and Development, Bucharest, Romania

\*Address all correspondence to: lucia.pintilie@gmail.com

© 2019 The Author(s). Licensee IntechOpen. This chapter is distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/ by/3.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
