Title:Insights into the molecular interaction between two polyoxygenated cinnamoylcoumarin derivatives and human serum albumin
DOI:10.1039/c7cp00681k
ligand name: DAC
ligand smiles:C1=CC(=CC2=C1C=C(C(=O)O2)C(C=CC3=CC=CC(=C3OC)OC)=O)O[H]
key residue(hbond):His242;Arg222;Arg257;Ser192 d
key residue(hydrophobic):
PDB ID:
Binding Area: Sudlow site I

#Binding and thermodynamic parameters#
parameter;
pH;
T;298;310;
KSV;2.27*10^6;1.76*10^6;
kq;4.5*10^14;3.5*10^14
n;1.10;0.99;
K;
Ka;8.32*10^6;1.64*10^6;
Kb;
ΔH;-180.64;-180.64;
ΔS;-468.08;-468.08;
ΔG;-41.08;-35.47;
Kd


#ITC#
parameter;
pH;
T;298;
n;1.15;
K;
Ka;
Kb;1.32*10^4;
ΔH;167.36;
ΔS;638.7859;
ΔG;-22.9982;
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;1.46*10^-13
E;0.74
R0;3.82
r;3.20
EFRET;
F0;885.28
F;228.30


#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)





