Title:Synthesis, Biological, Spectroscopic and Computational Investigations of Novel N-Acylhydrazone Derivatives of Pyrrolo[3,4-d]pyridazinone as Dual COX/LOX Inhibitors
DOI:10.3390/molecules28145479
ligand name:5c
ligand smiles:CN1N=C(OCC(=O)N\N=C\c2ccccc2)c3c(C)n(c(C)c3C1=O)c4cccc(Cl)c4
key residue(hbond):
key residue(hydrophobic):
PDB ID:
Binding Area:


#Binding and thermodynamic parameters#
parameter;
pH;
T;297;303;308;
KSV;4.33*E5;3.86*E5;2.87*E5;
kq;4.33*E13;3.86*E13;2.87*E13;
n;1.62;1.12;0.38;
K;
Ka;
Kb;1.62*E5;1.12*E5;0.38*E5;
ΔH;-98.113;-98.113;-98.113;
ΔS;-229.47;-229.47;-229.47;
ΔG;-29.96041;-28.58359;-27.43624;
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)





