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:5b
ligand smiles:CN1N=C(OCC(=O)N\N=C\c2ccccc2)c3c(C)n(c(C)c3C1=O)c4ccccc4
key residue(hbond):
key residue(hydrophobic):
PDB ID:
Binding Area:


#Binding and thermodynamic parameters#
parameter;
pH;
T;297;303;308;
KSV;5.55*E5;5.26*E5;4.75*E5;
kq;5.55*E13;5.26*E13;4.75*E13;
n;1.15;1.10;1.02;
K;
Ka;
Kb;38.02*E5;20.42*E5;6.92*E5;
ΔH;-116.19;-116.19;-116.19;
ΔS;-264.38;-264.38;-264.38;
ΔG;-37.66914;-36.08286;-34.76096;
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)





