Synthesis, in silico molecular docking analysis, pharmacokinetic properties and evaluation of antibacterial and antioxidant activities of fluoroquinolines

Table 3 Molecular docking results of the compounds synthesized against human topoisomerase IIα (PDB ID:4fm9)

Compounds	Affinity (kcal/mol)	H-bonds	Amino acid interactions
Compounds	Affinity (kcal/mol)	H-bonds	Hydrophobic/Pi-cation/Pi-anion/ Pi-alkyl interactions	Van der Waals interactions
4	− 6.8	Ser-547	Ile-577, Gln-542, Tyr-686, Leu-685, Leu-705, Lys-701	Ser-591, Pro-593, Leu-592, Tyr-590, Gln-544, Asp-543, Glu-702
5	− 7.2	Ser-547, Glu-702, Gln-542, Leu-592, Tyr-684	Asp-683, Leu-685, Leu-705	Asp-543, Ile-577, Lys-701
6	− 7.2	Ser-547, Leu-685	Leu-705, Lys-701	Tyr-684, Glu-702, Tyr-686, Gln-542, Asp-543, Gln-544, Ile-577
7	− 7.1	Ser-547, Asp-543, Leu-685	Leu-705, Lys-701	Asp-683, Tyr-684, Glu-702, Gln-542, Ile-577, Gln-544, Tyr-590
8	− 7.4	–	Glu-586, Met-587, Ala-588, Trp-598, Val-580, Phe-589	Phe-595, Val0578, Tyr-590,
9	− 7.0	Ser-547, Ser-591, Asp-543, Gln-542, Pro-593, Leu-685	Asp-683, Lys-701, Leu-705, Glu-702	Gly-546, Asp-541, Ile-577, Tyr-684
10	− 7.4	–	Asp-541, Gln-542, Asp-543, Leu-592, Pro-593, Leu-705	Ser-547, Glu-702, Tyr-686, Asp-683, Lys-701, Leu-685, Tyr-684, Gln-544
15	− 6.9	Ser-547, Gln-542, Leu-685	Leu-705	Asp-543, Glu-702, Tyr-686, Lys-702, Tyr-684, Tyr-590, Ile-577
16	− 7.5	Ser-547, Glu-702, Asp-543, Leu-685, Gln-542, Leu-592	Ile-577, Leu-705, Pro-593	Lys-701, Tyr-684, Tyr-590
Vosaroxin	− 7.2	Ser-591, Leu-685, Leu-592	Leu-705, Ile-577, Pro-593	Glu-682, Tyr-684, Arg-672, Gln-542

ISSN: 2661-801X