Title:Novel potentially antibacterial naphthalimide-derived metronidazoles: design, synthesis, biological evaluation and supramolecular interactions with DNA, human serum albumin and topoisomerase II
DOI:10.1016/j.cclet.2017.04.002
ligand name:7b
ligand smiles:CCCN(C)C1=CC=C2C(=O)C(CC(O)CN3C(C)=NC=C3[N+]([O-])=O)C(=O)C3=CC=CC1=C23
key residue(hbond):
key residue(hydrophobic):
PDB ID:
Binding Area:

#Binding and thermodynamic parameters#
parameter;
pH;
T;286;298;310;
KSV;
kq;
n;1.05;1.04;1.06;
K;
Ka;
Kb;8.34*10^4;7.57*10^4;6.95*10^4;
ΔH;
ΔS;
ΔG;
Kd;


#ITC#
parameter;
pH;
T;
n;
K;
Ka;
Kb;
ΔH;
ΔS;
ΔG;
Cp;
Kd;


#UV-vis absorption spectroscopy#
parameter;
pH;
T;
n;
K;
Ka;
Kb;
ΔH;
ΔS;
ΔG;
Kd;


#other_method#
method;
parameter;
pH;
T;
n;
K;
Ka;
Kb;
ΔH;
ΔS;
ΔG;
Kd;


#Kinetic Parameters Describing Michaelis–Menten Constant#
HSA/Ligand;RA (%);Vmax;Km;kcat;kcat/Km;




#FRET from Steady State Measurements#
parameter;
pH;
T;
J;
E;
R0;
r;
EFRET;
F0;
F;


#Changes in the ASA(Å2) Values of the Interacting Residues of HSA and ligand Complex
residues;ASA(Å2) of HSA;ASA(Å2)of com;ΔASA(Å2)





