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:5a
ligand smiles:CCCCn1c(C)c2C(=O)N(C)N=C(OCC(=O)N\N=C\c3ccccc3)c2c1C
key residue(hbond):
key residue(hydrophobic):
PDB ID:
Binding Area:


#Binding and thermodynamic parameters#
parameter;
pH;
T;297;303;308;
KSV;1.97*E5;1.71*E5;1.41*E5;
kq;1.97*E13;1.71*E13;1.41*E13;
n;0.97;0.95;0.92;
K;
Ka;
Kb;1.26*E5;0.89*E5;0.48*E5;
ΔH;-67.55;-67.55;-67.55;
ΔS;-129.11;-129.11;-129.11;
ΔG;-29.20433;-28.42967;-27.78412;
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)





