. 2023 Nov 23;19(2):233–247. doi: 10.1016/j.jtumed.2023.11.006

Table 5.

Docking results between modeled pfeEF2 and selected 6-fluoroquinolines.

Ligand	Binding affinity (kcal/mol)	Hydrogen bonding	Hydrophobic interaction	Electrostatic interaction
Ligand	Binding affinity (kcal/mol)	Amino acid (bond length, Å)	Amino acid^{bond type}	Amino acid^{bond type}
5	−10.700	THR323 (2.48)^a, TRP317 (2.19)^a, ASP322 (2.06)^a, GLY294 (3.13)^b	THR218^c, PHE79^d, HIS81^d, LEU316^e, PRO319^f, PRO319^f	ASP322^g, ARG221^h, ASP322ⁱ, ASP322ⁱ
11	−10.200	SER107 (2.62)^a, SER107 (2.04)^a, HIS527 (2.97)^a, THR771 (2.98)^a, GLY780 (1.79)^a, GLU143 (3.71)^b	TYR473^c, PHE783^d, SER106^j, TYR473^f, ARG775^f, MET471^f	GLU525^g
16	−10.000	SER474 (2.79)^a, THR771 (2.84)^a, GLY780 (1.98)^a	TYR473^c, LEU507^e, ARG775^f, MET471^f	GLU525^g
22	−10.200	LYS455 (1.80)^a, TYR473 (2.46)^a, SER474 (2.38)^a, GLU525 (2.85)^a, PHE783 (3.66)^b, PRO784 (3.28)^b	TYR473^c, LEU526^e, LEU526^e, HIS102^f, TYR473^f, ARG775^f, LEU526^f	ALA782^g, ASP104ⁱ, GLU525ⁱ
24	−10.100	ARG114 (2.65)^a, GLN781 (2.73)^a, TYR186 (2.23)^a, GLY142 (3.53)^b, GLU143 (3.25)^b, ASP188 (3.57)^b	TYR186^d	THR185^g, ASP728ⁱ, ASP728ⁱ
Q4C	−9.900	SER107 (2.10)^a, SER107 (2.07)^a, ARG775 (3.33)^b, GLY780 (3.24)^b, ASP104 (3.47)^b	TYR473^d, TYR473^d, CYS523^f, GLY524^j, ARG775^f, CYS523^f	PHE105^g

Q4C = Quinoline-4-carboxamide. ^aConventional hydrogen bond. ^bCarbon hydrogen bond. ^cπ- sigma. ^dπ-π. ^eAlkyl-alkyl. ^fπ-alkyl. ^gHalogen. ^hπ-cation. ⁱπ-anion. ^jAmide-π.